<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.58747"
                        y3="0.33878"
                        z3="-0.33605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.36113"
                        y3="-0.59178"
                        z3="0.08064"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.03282"
                        y3="-0.25984"
                        z3="-0.00465"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.48794"
                        y3="1.04015"
                        z3="0.03406"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.80245"
                        y3="-1.39225"
                        z3="-0.14105"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.33665"
                        y3="0.49095"
                        z3="0.22576"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87388"
                        y3="1.21039"
                        z3="-0.06591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17507"
                        y3="-1.20587"
                        z3="-0.23895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6999"
                        y3="0.0955"
                        z3="-0.20053"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.64619"
                        y3="-0.23295"
                        z3="0.28437"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.81299"
                        y3="0.39101"
                        z3="0.4159"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.15131"
                        y3="1.90998"
                        z3="0.13867"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.35675"
                        y3="-2.3849"
                        z3="-0.16676"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1124"
                        y3="1.04271"
                        z3="1.15704"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.25615"
                        y3="1.15609"
                        z3="-0.65352"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.29535"
                        y3="2.21735"
                        z3="-0.03737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.83741"
                        y3="-2.06781"
                        z3="-0.34486"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.55772"
                        y3="-1.32228"
                        z3="0.20928"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.75801"
                        y3="-0.13417"
                        z3="0.45806"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.92534"
                        y3="1.46293"
                        z3="0.49177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C9H9BrO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</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/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/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-20189.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=000257944.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257944</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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 0 0 0 0 0 0 0 0 0 0 1 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.908 1.3718 1.4646 1.401 1.4137 1.3999 1.0845 1.3887 1.0884 1.4975 1.1054 1.1054 1.3941 1.092 1.4037 1.0922 1.3297 1.0955 1.082 1.0805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">118.1787 125.6441 112.5983 121.7575 118.6117 121.8566 119.5317 118.9009 119.3971 121.7021 103.2373 108.5029 108.5122 112.6881 112.6858 110.793 119.7523 119.4971 120.7506 119.4756 120.0227 120.5017 119.4109 119.0871 121.502 122.9847 114.0412 122.9741 122.8554 124.3149 112.8297</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-0.0298 179.973 179.9685 -60.2586 60.1939 -179.9944 0.0047 0.0024 -179.9984 179.9951 -0.0036 -0.0022 179.9992 -0.0003 179.9999 -179.9995 0.0007 -0.0002 179.9983 179.9984 -0.0031 -179.9967 0.0035 63.1504 -116.8494 -63.1338 116.8664 179.9974 -0.002 -0.0028 179.9977 -179.9972 0.0023 0.0044 -179.9962 -179.9975 0.0016 0.0023 -179.9986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</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= 3486 NPrTT= 17448 LenC2= 3305 LenP2D= 11638.</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= 129 RedAO= T EigKep= 7.57D-04 NBF= 129</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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 4 out of a maximum of 100</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">0.00797 0.00838 0.01751 0.01986 0.02024 0.02063 0.02070 0.02083 0.02093 0.02110 0.02126 0.02137 0.02168 0.03019 0.03019 0.06693 0.06985 0.11080 0.12099 0.13657 0.16000 0.16000 0.16000 0.16007 0.16020 0.16148 0.18303 0.21561 0.22002 0.22472 0.23529 0.24121 0.24990 0.26507 0.29928 0.32869 0.33087 0.33153 0.34255 0.34410 0.34577 0.35001 0.35073 0.35560 0.35835 0.36665 0.40759 0.42084 0.44649 0.45361 0.46098 0.49056 0.51664 0.59870</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66001500D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00286844 0.00000398 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000204 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">3.71404 2.64639 2.78740 2.67933 2.67992 2.67394 2.06635 2.65900 2.06735 2.85965 2.09813 2.09813 2.65780 2.06699 2.67079 2.06668 2.55878 2.07398 2.06876 2.07445 2.05602 2.17715 2.01182 2.09422 2.08990 2.12129 2.07199 2.09897 2.07437 2.10985 1.85704 1.91153 1.91210 1.94573 1.94509 1.89203 2.08734 2.09122 2.10463 2.08183 2.09690 2.10445 2.08620 2.08288 2.11410 2.17512 1.99803 2.11003 2.11371 2.13647 2.03300 -0.00101 3.13998 -3.13924 -1.03396 1.03913 3.14122 0.00010 0.00025 -3.14087 -3.14111 0.00049 -0.00009 3.14152 -0.00019 -3.14144 3.14094 -0.00031 -0.00014 3.14144 3.14145 -0.00017 -3.13904 0.00252 1.06103 -2.08059 -1.05561 2.08596 3.14136 -0.00004 -0.00058 3.14122 -3.14119 0.00020 0.00042 -3.14137 -3.14146 0.00011 0.00016 -3.14146</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00022 0.00012 -0.00033 -0.00037 -0.00008 0.00014 0.00004 0.00042 -0.00009 0.00004 0.00005 0.00004 0.00020 -0.00007 -0.00010 -0.00006 0.00024 -0.00005 -0.00010 -0.00019 -0.00032 -0.00042 0.00019 0.00023 -0.00011 -0.00008 0.00019 -0.00009 0.00008 0.00001 0.00031 -0.00008 -0.00009 -0.00006 -0.00005 -0.00004 0.00009 0.00000 -0.00008 -0.00005 0.00000 0.00005 -0.00004 0.00011 -0.00006 0.00019 -0.00008 -0.00011 -0.00012 -0.00001 0.00013 -0.00002 -0.00001 0.00000 0.00007 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">-0.00004 0.00018 -0.00011 0.00002 -0.00014 -0.00007 -0.00003 0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00003 -0.00003 -0.00014 -0.00003 0.00002 0.00000 -0.00006 -0.00006 0.00013 0.00009 -0.00009 0.00000 0.00000 0.00007 -0.00008 0.00004 0.00008 -0.00012 0.00004 0.00008 0.00008 -0.00003 -0.00003 -0.00013 -0.00008 0.00005 0.00003 -0.00010 0.00002 0.00008 -0.00007 -0.00006 0.00013 0.00008 0.00009 -0.00017 -0.00021 -0.00014 0.00035 -0.00002 -0.00002 0.00006 0.00009 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00016 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00119 0.00056 -0.00125 -0.00078 -0.00048 0.00016 0.00010 0.00096 -0.00022 -0.00008 0.00019 0.00017 0.00042 -0.00024 -0.00043 -0.00022 0.00047 -0.00012 -0.00039 -0.00061 -0.00141 -0.00163 0.00070 0.00093 -0.00061 -0.00041 0.00102 -0.00032 0.00057 -0.00025 0.00156 0.00006 -0.00001 -0.00020 -0.00015 -0.00121 0.00019 0.00017 -0.00035 -0.00033 -0.00010 0.00043 -0.00040 0.00026 0.00013 0.00099 -0.00011 -0.00088 -0.00123 -0.00037 0.00160 -0.00101 -0.00069 -0.00030 0.00042 -0.00102 0.00019 -0.00002 -0.00015 -0.00035 -0.00020 -0.00017 0.00010 0.00014 0.00009 -0.00004 0.00029 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00158 0.00170 0.00066 0.00078 0.00245 0.00257 -0.00007 0.00001 0.00005 0.00014 0.00003 -0.00006 0.00004 -0.00005 0.00019 0.00016 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">0.00116 0.00074 -0.00136 -0.00076 -0.00062 0.00009 0.00007 0.00098 -0.00022 -0.00015 0.00020 0.00018 0.00039 -0.00027 -0.00056 -0.00024 0.00049 -0.00013 -0.00045 -0.00067 -0.00128 -0.00155 0.00061 0.00094 -0.00060 -0.00034 0.00094 -0.00028 0.00065 -0.00037 0.00160 0.00014 0.00007 -0.00023 -0.00019 -0.00134 0.00010 0.00022 -0.00032 -0.00043 -0.00008 0.00051 -0.00047 0.00020 0.00027 0.00107 -0.00001 -0.00105 -0.00144 -0.00051 0.00195 -0.00103 -0.00071 -0.00024 0.00051 -0.00100 0.00018 -0.00001 -0.00014 -0.00034 -0.00019 -0.00017 0.00010 0.00013 0.00009 -0.00004 0.00028 0.00015 0.00000 -0.00001 -0.00003 -0.00004 0.00163 0.00175 0.00060 0.00073 0.00260 0.00273 -0.00007 0.00001 0.00005 0.00014 0.00003 -0.00005 0.00004 -0.00004 0.00019 0.00016 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">3.71519 2.64713 2.78604 2.67856 2.67930 2.67404 2.06642 2.65997 2.06713 2.85950 2.09833 2.09831 2.65819 2.06672 2.67023 2.06643 2.55928 2.07385 2.06831 2.07378 2.05474 2.17560 2.01243 2.09516 2.08930 2.12095 2.07293 2.09869 2.07502 2.10948 1.85864 1.91167 1.91217 1.94551 1.94490 1.89069 2.08745 2.09143 2.10431 2.08141 2.09682 2.10496 2.08573 2.08308 2.11437 2.17619 1.99802 2.10897 2.11227 2.13596 2.03495 -0.00204 3.13926 -3.13947 -1.03345 1.03814 3.14140 0.00009 0.00011 -3.14120 -3.14130 0.00033 0.00001 -3.14154 -0.00010 -3.14148 3.14122 -0.00016 -0.00014 3.14142 3.14141 -0.00021 -3.13741 0.00428 1.06163 -2.07986 -1.05300 2.08869 3.14128 -0.00002 -0.00053 3.14135 -3.14116 0.00014 0.00046 -3.14142 -3.14127 0.00027 0.00022 -3.14142</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">0.000420 0.000124 0.008273 0.002870</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.846715e-06</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.9654 1.4004 1.475 1.4178 1.4182 1.415 1.0935 1.4071 1.094 1.5133 1.1103 1.1103 1.4064 1.0938 1.4133 1.0936 1.354 1.0975 1.0947 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">117.8012 124.7413 115.2687 119.99 119.7426 121.5411 118.7163 120.2622 118.8526 120.8853 106.4008 109.5227 109.5551 111.4824 111.4454 108.4051 119.5959 119.8178 120.5863 119.2802 120.1437 120.5761 119.5305 119.3404 121.1291 124.6254 114.479 120.8956 121.1067 122.4109 116.4824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-0.058 179.9076 -179.865 -59.2415 59.538 179.9784 0.0057 0.0144 -179.9583 -179.9723 0.0283 -0.005 -180.0044 -0.0109 -179.9915 179.9626 -0.0179 -0.0078 179.9911 179.9916 -0.0095 -179.854 0.1447 60.7925 -119.2089 -60.4819 119.5167 179.9864 -0.002 -0.0331 179.9784 -179.9771 0.0114 0.024 -179.9875 -179.9923 0.0063 0.0092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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|-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="4.587466"
                                 y3="0.33878"
                                 z3="-0.336053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.36113"
                                 y3="-0.591782"
                                 z3="0.080642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.032819"
                                 y3="-0.25984"
                                 z3="-0.004645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.487943"
                                 y3="1.040155"
                                 z3="0.034061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.802454"
                                 y3="-1.39225"
                                 z3="-0.141047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.336645"
                                 y3="0.490951"
                                 z3="0.225756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.873879"
                                 y3="1.21039"
                                 z3="-0.065906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.175074"
                                 y3="-1.205872"
                                 z3="-0.238951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.699902"
                                 y3="0.095498"
                                 z3="-0.200534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.646191"
                                 y3="-0.232948"
                                 z3="0.284369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.812991"
                                 y3="0.39101"
                                 z3="0.415898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.151313"
                                 y3="1.909978"
                                 z3="0.138674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.356748"
                                 y3="-2.384895"
                                 z3="-0.166759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.112399"
                                 y3="1.042714"
                                 z3="1.157035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.256154"
                                 y3="1.156088"
                                 z3="-0.653523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.295349"
                                 y3="2.217352"
                                 z3="-0.037368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.837408"
                                 y3="-2.067811"
                                 z3="-0.344862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.557723"
                                 y3="-1.322276"
                                 z3="0.209277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.758012"
                                 y3="-0.134168"
                                 z3="0.458062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.925344"
                                 y3="1.462928"
                                 z3="0.491774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C9H9BrO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3830217 0.2412971 0.2290522</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.91905 -9.91682 -9.91604 -9.91194 -9.89980 -0.99128 -0.80753 -0.75849 -0.73343 -0.69936 -0.67180 -0.62908 -0.57238 -0.54153 -0.52202 -0.49576 -0.44675 -0.43860 -0.43293 -0.41548 -0.40773 -0.39364 -0.37841 -0.36117 -0.34088 -0.33127 -0.31940 -0.31337 -0.29420 -0.25727 -0.25255 -0.24468 -0.23938 -0.19448</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05029 -0.03891 -0.03035 -0.02847 0.04254 0.04426 0.05327 0.06153 0.08918 0.09343 0.09937 0.12030 0.13233 0.14676 0.15482 0.16209 0.17054 0.18650 0.18938 0.19934 0.20953 0.23671 0.23815 0.26232 0.28130 0.28264 0.28820 0.29947 0.31502 0.31947 0.32680 0.33988 0.34466 0.35623 0.36666 0.36982 0.37830 0.37956 0.39483 0.40084 0.40727 0.41540 0.42584 0.42621 0.43810 0.45096 0.46417 0.48844 0.50558 0.53188 0.53999 0.58652 0.61942 0.62245 0.64945 0.65832 0.72922 0.74123 0.79111 0.80759 0.85071 0.89663 0.90844 0.92665 0.94627 0.96930 0.98728 1.03542 1.08604 1.08872 1.12465 1.15848 1.17339 1.19340 1.26376 1.31834 1.34428 1.45681 1.80320 7.69614 22.26641 22.39202 22.50742 22.55683 22.55934 22.61821 22.68697 22.69687 22.77651 41.56350</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="129">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="129">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="129">-18.79962 -9.97155 -9.96669 -9.95251 -9.92101 -9.91905 -9.91682 -9.91604 -9.91194 -9.89980 -0.99128 -0.80753 -0.75849 -0.73343 -0.69936 -0.67180 -0.62908 -0.57238 -0.54153 -0.52202 -0.49576 -0.44675 -0.43860 -0.43293 -0.41548 -0.40773 -0.39364 -0.37841 -0.36117 -0.34088 -0.33127 -0.31940 -0.31337 -0.29420 -0.25727 -0.25255 -0.24468 -0.23938 -0.19448 -0.05029 -0.03891 -0.03035 -0.02847 0.04254 0.04426 0.05327 0.06153 0.08918 0.09343 0.09937 0.12030 0.13233 0.14676 0.15482 0.16209 0.17054 0.18650 0.18938 0.19934 0.20953 0.23671 0.23815 0.26232 0.28130 0.28264 0.28820 0.29947 0.31502 0.31947 0.32680 0.33988 0.34466 0.35623 0.36666 0.36982 0.37830 0.37956 0.39483 0.40084 0.40727 0.41540 0.42584 0.42621 0.43810 0.45096 0.46417 0.48844 0.50558 0.53188 0.53999 0.58652 0.61942 0.62245 0.64945 0.65832 0.72922 0.74123 0.79111 0.80759 0.85071 0.89663 0.90844 0.92665 0.94627 0.96930 0.98728 1.03542 1.08604 1.08872 1.12465 1.15848 1.17339 1.19340 1.26376 1.31834 1.34428 1.45681 1.80320 7.69614 22.26641 22.39202 22.50742 22.55683 22.55934 22.61821 22.68697 22.69687 22.77651 41.56350</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <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="129">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</array>
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                            delimiter="|"
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                            size="129">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|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"
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                             dictRef="g:totaloccup"
                             rows="129">1.21209 0.78913 0.94990 1.36747 1.35687 0.17310 0.53058 0.55258 0.00774 0.02937 0.02154 1.13230 0.85935 0.94387 0.90111 0.99339 1.14846 1.30658 0.17667 0.34207 0.47114 1.17441 0.81403 0.77975 0.26743 0.78248 0.96147 0.81282 -0.05600 -0.10422 0.19265 1.17427 0.81416 0.74834 0.50339 0.92672 0.91994 0.81301 0.05455 0.12023 0.28150 1.17433 0.81409 0.75218 0.53624 0.91923 0.93303 0.78671 0.04930 0.17466 0.23841 1.17438 0.81413 0.75148 0.63911 0.81719 0.82090 0.97051 0.06535 0.08396 0.18905 1.17436 0.81404 0.75386 0.51961 0.91480 0.94028 0.77109 -0.04281 0.10465 0.21332 1.17438 0.81408 0.75686 0.49770 0.93284 0.92456 0.76830 0.00707 0.04747 0.22090 1.17442 0.81405 0.74415 0.65927 0.77641 0.94551 0.84965 -0.04468 0.05980 0.27691 1.17446 0.81408 0.76525 0.44467 0.90896 0.93559 0.74992 -0.01941 0.10650 0.22327 1.17438 0.81429 0.75383 0.56210 0.94614 0.93954 0.75803 0.14197 0.20057 0.27231 0.51900 0.22351 0.51288 0.22407 0.51288 0.25951 0.51288 0.25957 0.51397 0.23891 0.51382 0.23527 0.50987 0.23371 0.51816 0.25240 0.51994 0.25986</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1375 -0.4428 1.1157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8569 7.6488 -4.7919 -4.1375 -0.4428 1.1157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.9198 -13.7146 6.8241 -38.3158 -3.2692 6.9455 -39.7492 -3.0904 2.0098 0.0308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4136.0381 -354.5535 -128.1430 -37.5502 137.8134 -29.6010 -2.9923 176.9373 -8.3146 -731.1040 -787.3987 -93.7490 4.9789 50.0334 -10.1682</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.684734"
                                 y3="0.4257"
                                 z3="-0.335832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.379533"
                                 y3="-0.66286"
                                 z3="0.075106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.022983"
                                 y3="-0.326036"
                                 z3="-0.011297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.485361"
                                 y3="0.996859"
                                 z3="0.031142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.86545"
                                 y3="-1.422736"
                                 z3="-0.149466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.353073"
                                 y3="0.435453"
                                 z3="0.22222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.87989"
                                 y3="1.21644"
                                 z3="-0.065134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.252182"
                                 y3="-1.204269"
                                 z3="-0.244995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.74814"
                                 y3="0.118473"
                                 z3="-0.201868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.719335"
                                 y3="-0.211269"
                                 z3="0.293152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.884713"
                                 y3="0.465095"
                                 z3="0.426861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.17641"
                                 y3="1.860793"
                                 z3="0.137671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.453096"
                                 y3="-2.43558"
                                 z3="-0.180065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.127051"
                                 y3="1.010539"
                                 z3="1.144673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.273384"
                                 y3="1.12161"
                                 z3="-0.647011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.273403"
                                 y3="2.236479"
                                 z3="-0.032391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.935573"
                                 y3="-2.051447"
                                 z3="-0.351353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.707934"
                                 y3="-1.306712"
                                 z3="0.226911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.842852"
                                 y3="-0.062503"
                                 z3="0.472316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.925059"
                                 y3="1.559973"
                                 z3="0.495261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H9BrO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.174881 0.000000 4.778392 1.400408 0.000000 4.253895 2.496883 1.417838 0.000000 4.247161 2.380713 1.418153 2.455917 0.000000 7.059903 1.475030 2.462461 2.899723 3.734958 0.000000 2.926721 3.765006 2.450114 1.414990 2.828684 4.313987 0.000000 2.929566 3.685776 2.449956 2.835996 1.407082 4.910739 2.455766 0.000000 1.965383 4.210092 2.813010 2.438447 2.433637 5.128615 1.406445 1.413322 0.000000 8.451611 2.392939 3.710644 4.382658 4.762754 1.513259 5.789477 6.077391 6.494768 0.000000 9.599873 3.698960 4.945128 5.410828 6.079510 2.540071 6.823960 7.360261 7.666543 1.354050 0.000000 5.090620 2.796470 2.197260 1.093467 3.456803 2.603191 2.164414 3.929262 3.421104 4.107303 4.919321 0.000000 5.110572 2.562455 2.169173 3.439082 1.093995 4.034755 3.922525 2.181067 3.433786 4.751913 6.105283 4.353855 0.000000 6.995308 2.122032 2.747690 2.839865 4.068254 1.110284 4.190656 5.100415 5.135800 2.180200 2.901287 2.354142 4.504201 0.000000 6.999752 2.122442 2.750294 2.843612 4.071060 1.110282 4.194908 5.104124 5.140052 2.179736 2.898836 2.357842 4.506144 1.801079 0.000000 3.030761 4.664940 3.440977 2.176647 3.922486 4.971197 1.093803 3.447376 2.177166 6.481540 7.388324 2.484279 5.016320 4.717245 4.721649 0.000000 3.032501 4.553040 3.441763 3.929632 2.172888 5.872259 3.446080 1.093638 2.183123 6.934655 8.251998 5.022867 2.517854 6.102787 6.106467 4.350461 0.000000 8.588061 2.420546 3.820645 4.788369 4.590312 2.206991 6.138026 5.979647 6.625397 1.097503 2.136373 4.744756 4.330605 2.951462 2.952697 6.956855 6.710082 0.000000 10.569839 4.520998 5.845871 6.431420 6.873003 3.533987 7.846355 8.206567 8.619305 2.136247 1.094740 5.993298 6.759886 3.925642 3.923789 8.450659 9.038532 2.483174 0.000000 9.712126 4.205743 5.276739 5.459409 6.545397 2.820321 6.836621 7.726694 7.838488 2.152188 1.097753 4.771586 6.733874 2.924459 2.920330 7.249409 8.691872 3.125905 1.864215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2048169 0.2325076 0.2206392</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= 127 127 127 127 127 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="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= 3486 NPrTT= 17448 LenC2= 3297 LenP2D= 11576.</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= 129 RedAO= T EigKep= 8.05D-04 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 127 127 127 127 127 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">-436.170511091260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.227760220824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057249129564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.331948213980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104187993156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.331786708854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000161505126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.341744820615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009958111761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342078326079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333505464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342086779412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008453333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091571270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004791858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091767295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091788199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091792066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091792378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091792375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.342091792387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-436.342091792</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">4.257905839634e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.053698208352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.698593721358e+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=36326801.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70061 IEndB=       70061 NGot=   939524096 MDV=   904295731</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295731 LenY=   904278649</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=   8385 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">-1.08852344e+00 4.22562127e-01 1.13180453e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021505286 0.002879694 -0.001542125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011655516 -0.002814318 0.000748596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620873 -0.012494471 -0.000985239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400393 0.002038908 0.000387715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462035 0.002852712 0.000306375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006431938 -0.008006139 -0.000992313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343790 0.009990497 0.000252062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008856660 -0.008720924 -0.001235738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003435686 -0.000855141 0.000213937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011268708 -0.004569389 -0.001181801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024591536 0.004115215 0.002197926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579696 0.004618695 0.000576767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001963125 -0.002309094 0.000007287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533112 0.004535238 0.000671963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640505 0.004561864 0.000146366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339483 0.000883276 -0.000047829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398398 -0.000543230 -0.000138741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752732 -0.000438189 0.000128144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006501944 -0.008398916 -0.000006089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751146 0.012673713 0.000492736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024591536</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006276514</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">-436.348248561644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348280190988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031629344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348275390821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004800166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281461254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006070433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281611360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281622050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281624908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281625027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281625037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348281625038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-436.348281625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.252803008404e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.038759439596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.626776321464e+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=36326801.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70061 IEndB=       70061 NGot=   939524096 MDV=   904295731</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295731 LenY=   904278649</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=   8385 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="129">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="129">O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="129">-18.803364 -9.977859 -9.970815 -9.960676 -9.926747 -9.925419 -9.923091 -9.921312 -9.918583 -9.906688 -0.980577 -0.801196 -0.751179 -0.728167 -0.696401 -0.671987 -0.629263 -0.571339 -0.542255 -0.519300 -0.494511 -0.444139 -0.432388 -0.431117 -0.414999 -0.409344 -0.392442 -0.376556 -0.357416 -0.341807 -0.331755 -0.322817 -0.309320 -0.294602 -0.256979 -0.253487 -0.243814 -0.237607 -0.199191 -0.054766 -0.045473 -0.043795 -0.036432 0.035550 0.044308 0.053043 0.058674 0.086096 0.089313 0.091630 0.118815 0.127942 0.142067 0.150071 0.157960 0.164348 0.178279 0.183034 0.194053 0.207009 0.226643 0.233363 0.260452 0.275441 0.282301 0.285176 0.295874 0.308177 0.317395 0.326219 0.333987 0.341802 0.349924 0.366589 0.367383 0.376246 0.377442 0.390552 0.398582 0.400376 0.414575 0.415110 0.424473 0.427856 0.438820 0.465450 0.486305 0.500025 0.527282 0.531814 0.563385 0.600094 0.612466 0.642825 0.646515 0.721690 0.734483 0.793136 0.802844 0.847099 0.896493 0.906938 0.915413 0.942471 0.957419 0.982254 1.029527 1.068390 1.070655 1.122469 1.154426 1.168879 1.179338 1.263987 1.308821 1.331807 1.449822 1.787947 7.446763 22.261360 22.389824 22.499788 22.549609 22.554152 22.608305 22.671363 22.676193 22.757779 41.553082</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="129">29.116016 15.957060 15.958563 15.957444 15.955024 15.955321 15.954944 15.956233 15.954623 15.956966 2.526054 1.396047 1.042812 1.431438 1.610614 1.604062 1.649150 1.466997 1.560912 1.263239 1.454759 1.293900 1.117901 1.362211 1.170322 1.260824 1.188707 1.460670 1.021636 1.457820 1.367713 1.231039 1.285366 2.011798 1.109454 0.754999 1.125520 1.129464 1.562528 1.359799 1.419159 1.408284 1.504898 1.946345 0.291387 0.282641 0.376949 1.286203 1.317715 1.720947 1.146469 1.350869 1.358302 1.419878 1.416214 1.417914 1.162889 1.647308 1.185357 1.087585 1.507464 1.221585 1.079644 1.674281 1.289751 1.341093 1.260653 1.565275 1.247944 1.337195 1.680670 1.248287 1.593866 1.553427 1.509768 1.599624 1.416680 2.047023 1.504801 1.643535 1.842978 1.941824 2.256853 1.423109 1.956692 1.038263 1.446552 2.118076 2.009909 2.518929 2.477800 3.282646 2.262862 2.311803 1.893998 2.089040 2.352157 2.777844 2.647832 2.798454 2.901510 2.822862 2.959592 2.869373 3.002850 3.030686 3.020166 2.554538 2.754397 2.778217 2.612694 2.572469 2.711064 2.691204 2.675832 2.825330 2.942151 5.389697 3.350759 57.402704 57.398801 57.400319 57.394992 57.404822 57.390198 57.395989 57.395572 57.381888 105.841924</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.252803008404D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT404.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:55:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.009625 -0.274936 0.375171 -0.356121 -0.378185 -0.326046 -0.163200 -0.144155 -0.255481 -0.103285 -0.563163 0.257489 0.263051 0.227610 0.227552 0.247117 0.250911 0.256420 0.229435 0.220192</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="34">-9.92542 -9.92309 -9.92131 -9.91858 -9.90669 -0.98058 -0.80120 -0.75118 -0.72817 -0.69640 -0.67199 -0.62926 -0.57134 -0.54226 -0.51930 -0.49451 -0.44414 -0.43239 -0.43112 -0.41500 -0.40934 -0.39244 -0.37656 -0.35742 -0.34181 -0.33175 -0.32282 -0.30932 -0.29460 -0.25698 -0.25349 -0.24381 -0.23761 -0.19919</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05477 -0.04547 -0.04380 -0.03643 0.03555 0.04431 0.05304 0.05867 0.08610 0.08931 0.09163 0.11881 0.12794 0.14207 0.15007 0.15796 0.16435 0.17828 0.18303 0.19405 0.20701 0.22664 0.23336 0.26045 0.27544 0.28230 0.28518 0.29587 0.30818 0.31740 0.32622 0.33399 0.34180 0.34992 0.36659 0.36738 0.37625 0.37744 0.39055 0.39858 0.40038 0.41457 0.41511 0.42447 0.42786 0.43882 0.46545 0.48631 0.50002 0.52728 0.53181 0.56338 0.60009 0.61247 0.64282 0.64651 0.72169 0.73448 0.79314 0.80284 0.84710 0.89649 0.90694 0.91541 0.94247 0.95742 0.98225 1.02953 1.06839 1.07065 1.12247 1.15443 1.16888 1.17934 1.26399 1.30882 1.33181 1.44982 1.78795 7.44676 22.26136 22.38982 22.49979 22.54961 22.55415 22.60831 22.67136 22.67619 22.75778 41.55308</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="129">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <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">5   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">6   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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="129">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|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="129">1.21370 0.78373 0.94260 1.36099 1.35669 0.18842 0.53555 0.55943 0.00802 0.02946 0.02234 1.13233 0.85934 0.94482 0.90975 0.97851 1.14151 1.30899 0.19060 0.34357 0.47336 1.17446 0.81407 0.77729 0.29244 0.77235 0.95095 0.81001 -0.05552 -0.09686 0.19597 1.17432 0.81417 0.74855 0.51967 0.91861 0.91341 0.80447 0.05465 0.10618 0.28355 1.17435 0.81412 0.75138 0.54660 0.90817 0.93295 0.78453 0.04153 0.16957 0.24268 1.17439 0.81417 0.74862 0.64238 0.81706 0.81265 0.96786 0.06614 0.09197 0.18309 1.17439 0.81407 0.75436 0.53245 0.90478 0.93900 0.76807 -0.04830 0.11496 0.21872 1.17440 0.81411 0.75709 0.51195 0.92415 0.92057 0.76653 0.01244 0.04563 0.22539 1.17450 0.81405 0.74552 0.66508 0.75441 0.93668 0.84008 -0.01213 0.04175 0.27187 1.17449 0.81411 0.76455 0.45742 0.89521 0.93583 0.74366 -0.01992 0.10808 0.23483 1.17443 0.81433 0.75283 0.57936 0.93231 0.92954 0.75364 0.14063 0.19426 0.27686 0.51555 0.23310 0.51055 0.23171 0.51072 0.26198 0.51072 0.26188 0.51249 0.24003 0.51227 0.23614 0.50975 0.24034 0.51185 0.26183 0.51233 0.27307</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 O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.000917 -0.282785 0.364836 -0.337574 -0.365881 -0.318322 -0.172507 -0.152261 -0.231814 -0.108264 -0.548195 0.251354 0.257744 0.227293 0.227406 0.247482 0.251581 0.249913 0.226320 0.214593</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">-1.08475203e+00 4.08253941e-01 1.12474355e-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">-2.7572 1.0377 0.2859</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9598</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.2065 -66.5262 -79.3330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4030 -0.4814 1.1504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8513 7.8291 -4.9778 -4.4030 -0.4814 1.1504</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-184.3317 -15.4342 6.8884 -39.2299 -6.6347 7.1202 -41.0489 -3.9336 2.0595 0.3200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4301.9938 -365.0023 -130.2588 -40.9046 141.8733 -44.8044 -2.0618 183.7665 -8.0492 -758.7528 -821.4108 -96.3394 4.8110 51.3402 -13.5980</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">-436.3482816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.733E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.054E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1198529,5.8207201,-3.7008673,-3.2735334,-0.3578984,0.8553146</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Br1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.084752 0.4082539 0.1124744</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.68473359"
                        y3="0.42570028"
                        z3="-0.33583189">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000208178 0.000074643 -0.000016927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000333873 0.000356874 0.000015878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000620403 0.000160603 -0.000015817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000401358 -0.000082362 0.000022770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000573286 -0.000140433 0.000036901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000289693 -0.000652395 -0.000057714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033098 0.000068955 0.000007427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000476198 0.000156763 -0.000033078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000040793 -0.000287648 -0.000018184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000118272 0.000101444 -0.000003653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000469819 0.000298361 0.000043445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000126466 -0.000045843 -0.000003851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000060719 0.000069206 -0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019952 0.000076078 0.000007162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019168 0.000087857 0.000020837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010958 -0.000077464 -0.000010125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000056264 0.000029669 0.000004524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011660 0.000048698 0.000025322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000148239 -0.000054911 -0.000006851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000074837 -0.000188095 -0.000017216</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.37953266"
                        y3="-0.66286012"
                        z3="0.07510581"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02298326"
                        y3="-0.32603604"
                        z3="-0.01129699"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.48536078"
                        y3="0.99685873"
                        z3="0.03114178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8654503"
                        y3="-1.42273645"
                        z3="-0.14946636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.35307276"
                        y3="0.43545288"
                        z3="0.22221999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87988973"
                        y3="1.21643999"
                        z3="-0.06513423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.25218223"
                        y3="-1.20426932"
                        z3="-0.2449955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7481397"
                        y3="0.11847265"
                        z3="-0.20186782"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.71933546"
                        y3="-0.21126871"
                        z3="0.29315213"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.88471291"
                        y3="0.46509547"
                        z3="0.42686078"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.17640966"
                        y3="1.86079269"
                        z3="0.13767104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.45309594"
                        y3="-2.43557999"
                        z3="-0.18006477"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12705072"
                        y3="1.01053889"
                        z3="1.14467317"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27338407"
                        y3="1.12161038"
                        z3="-0.6470115"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.27340309"
                        y3="2.23647937"
                        z3="-0.03239096"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.93557269"
                        y3="-2.05144657"
                        z3="-0.35135256"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.70793386"
                        y3="-1.30671176"
                        z3="0.22691051"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.8428519"
                        y3="-0.06250306"
                        z3="0.47231604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.92505879"
                        y3="1.55997268"
                        z3="0.49526132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9BrO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.68473"
                        y3="0.4257"
                        z3="-0.33583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.37953"
                        y3="-0.66286"
                        z3="0.07511"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02298"
                        y3="-0.32604"
                        z3="-0.0113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.48536"
                        y3="0.99686"
                        z3="0.03114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.86545"
                        y3="-1.42274"
                        z3="-0.14947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.35307"
                        y3="0.43545"
                        z3="0.22222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87989"
                        y3="1.21644"
                        z3="-0.06513"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.25218"
                        y3="-1.20427"
                        z3="-0.2450"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.74814"
                        y3="0.11847"
                        z3="-0.20187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.71934"
                        y3="-0.21127"
                        z3="0.29315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.88471"
                        y3="0.4651"
                        z3="0.42686"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.17641"
                        y3="1.86079"
                        z3="0.13767"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.4531"
                        y3="-2.43558"
                        z3="-0.18007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12705"
                        y3="1.01054"
                        z3="1.14467"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27338"
                        y3="1.12161"
                        z3="-0.64701"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2734"
                        y3="2.23648"
                        z3="-0.03239"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.93557"
                        y3="-2.05145"
                        z3="-0.35135"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.70793"
                        y3="-1.30671"
                        z3="0.22691"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.84285"
                        y3="-0.0625"
                        z3="0.47232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.92506"
                        y3="1.55997"
                        z3="0.49526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C9H9BrO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.9996999999999</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/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/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-26430.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=000257944-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257944</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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 0 0 0 0 0 0 0 0 0 0 1 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">0.000613 0.000197 0.009990 0.003616</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.043136e-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">514.4532188029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">295</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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="4.684734"
                                 y3="0.4257"
                                 z3="-0.335832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.379533"
                                 y3="-0.66286"
                                 z3="0.075106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.022983"
                                 y3="-0.326036"
                                 z3="-0.011297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.485361"
                                 y3="0.996859"
                                 z3="0.031142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.86545"
                                 y3="-1.422736"
                                 z3="-0.149466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.353073"
                                 y3="0.435453"
                                 z3="0.22222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.87989"
                                 y3="1.21644"
                                 z3="-0.065134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.252182"
                                 y3="-1.204269"
                                 z3="-0.244995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.74814"
                                 y3="0.118473"
                                 z3="-0.201868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.719335"
                                 y3="-0.211269"
                                 z3="0.293152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.884713"
                                 y3="0.465095"
                                 z3="0.426861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.17641"
                                 y3="1.860793"
                                 z3="0.137671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.453096"
                                 y3="-2.43558"
                                 z3="-0.180065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.127051"
                                 y3="1.010539"
                                 z3="1.144673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.273384"
                                 y3="1.12161"
                                 z3="-0.647011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.273403"
                                 y3="2.236479"
                                 z3="-0.032391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.935573"
                                 y3="-2.051447"
                                 z3="-0.351353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.707934"
                                 y3="-1.306712"
                                 z3="0.226911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.842852"
                                 y3="-0.062503"
                                 z3="0.472316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.925059"
                                 y3="1.559973"
                                 z3="0.495261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H9BrO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.174882 0.000000 4.778392 1.400408 0.000000 4.253895 2.496884 1.417838 0.000000 4.247161 2.380713 1.418152 2.455917 0.000000 7.059904 1.475030 2.462461 2.899723 3.734957 0.000000 2.926721 3.765007 2.450114 1.414990 2.828684 4.313988 0.000000 2.929566 3.685776 2.449956 2.835996 1.407082 4.910738 2.455765 0.000000 1.965383 4.210093 2.813011 2.438447 2.433638 5.128616 1.406444 1.413323 0.000000 8.451611 2.392938 3.710644 4.382658 4.762753 1.513259 5.789477 6.077390 6.494768 0.000000 9.599873 3.698959 4.945128 5.410828 6.079509 2.540070 6.823960 7.360261 7.666544 1.354050 0.000000 5.090621 2.796470 2.197260 1.093468 3.456802 2.603191 2.164415 3.929262 3.421105 4.107302 4.919321 0.000000 5.110572 2.562455 2.169173 3.439082 1.093995 4.034755 3.922525 2.181067 3.433786 4.751913 6.105283 4.353855 0.000000 6.995309 2.122032 2.747690 2.839865 4.068253 1.110283 4.190657 5.100415 5.135800 2.180200 2.901286 2.354142 4.504201 0.000000 6.999752 2.122441 2.750294 2.843612 4.071060 1.110281 4.194909 5.104124 5.140052 2.179736 2.898836 2.357842 4.506144 1.801078 0.000000 3.030761 4.664940 3.440976 2.176646 3.922486 4.971197 1.093803 3.447375 2.177165 6.481540 7.388324 2.484280 5.016319 4.717245 4.721648 0.000000 3.032501 4.553041 3.441763 3.929632 2.172889 5.872260 3.446081 1.093639 2.183124 6.934655 8.251998 5.022868 2.517854 6.102787 6.106467 4.350461 0.000000 8.588062 2.420546 3.820646 4.788370 4.590312 2.206991 6.138026 5.979647 6.625398 1.097503 2.136373 4.744756 4.330605 2.951462 2.952697 6.956855 6.710082 0.000000 10.569840 4.520998 5.845871 6.431420 6.873002 3.533987 7.846355 8.206567 8.619305 2.136248 1.094740 5.993298 6.759886 3.925641 3.923789 8.450659 9.038533 2.483174 0.000000 9.712127 4.205743 5.276740 5.459409 6.545397 2.820321 6.836621 7.726694 7.838488 2.152189 1.097754 4.771586 6.733874 2.924459 2.920330 7.249409 8.691872 3.125906 1.864215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9BrO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.541725"
                                 y3="-0.199298"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.568139"
                                 y3="0.694415"
                                 z3="0.001859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.198803"
                                 y3="0.40105"
                                 z3="0.001612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.652813"
                                 y3="-0.907445"
                                 z3="0.001381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.338222"
                                 y3="1.528239"
                                 z3="0.00083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.514166"
                                 y3="-0.437285"
                                 z3="0.000561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.751346"
                                 y3="-1.082181"
                                 z3="0.000679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.058074"
                                 y3="1.354354"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.591663"
                                 y3="0.045628"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.901989"
                                 y3="0.165949"
                                 z3="-0.002274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.051769"
                                 y3="-0.549214"
                                 z3="-0.001283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.292598"
                                 y3="-1.794207"
                                 z3="0.001291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.779464"
                                 y3="2.529304"
                                 z3="0.000951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.341476"
                                 y3="-1.06421"
                                 z3="-0.899368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.345611"
                                 y3="-1.063586"
                                 z3="0.901705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.17388"
                                 y3="-2.091076"
                                 z3="0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.719931"
                                 y3="2.224981"
                                 z3="-0.000816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.920877"
                                 y3="1.263286"
                                 z3="-0.005283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-7.027088"
                                 y3="-0.052019"
                                 z3="-0.003602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.06191"
                                 y3="-1.646917"
                                 z3="0.001829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C9H9BrO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.9996999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2048182 0.2325076 0.2206392</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= 3486 NPrTT= 17448 LenC2= 3297 LenP2D= 11576.</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= 129 RedAO= T EigKep= 8.05D-04 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 127 127 127 127 127 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">-436.190239718169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.240286643110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050046924941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.337240145269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096953502160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.337385305495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145160225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.347855654352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010470348858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348258648821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402994469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348267414019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008765198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272627706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005213687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272898556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272918431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272922304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272922842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272922849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.348272922848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-436.348272923</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">4.252803033190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.038759494625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.626776995802e+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=36327013.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70273 IEndB=       70273 NGot=   939524096 MDV=   904295519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295519 LenY=   904278437</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=   8385 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= 939523763 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=36262871.</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= 8385 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= 5.57D-15 1.59D-09 XBig12= 3.41D+02 8.79D+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= 5.57D-15 1.59D-09 XBig12= 8.89D+01 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.57D-15 1.59D-09 XBig12= 9.30D-01 2.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.57D-15 1.59D-09 XBig12= 9.78D-04 5.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.57D-15 1.59D-09 XBig12= 1.71D-07 7.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.57D-15 1.59D-09 XBig12= 2.18D-11 5.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.57D-15 1.59D-09 XBig12= 1.70D-15 4.68D-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 288 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 116.19 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">199.575 4.586 101.692 -0.034 -0.033 47.307</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">321.148 6.227 206.140 -0.108 -0.067 68.160</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">PT590.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:58:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.80335 -9.97785 -9.97081 -9.96068 -9.92675 -9.92542 -9.92309 -9.92131 -9.91858 -9.90669 -0.98057 -0.80120 -0.75118 -0.72817 -0.69640 -0.67199 -0.62926 -0.57134 -0.54225 -0.51930 -0.49451 -0.44414 -0.43239 -0.43112 -0.41500 -0.40934 -0.39244 -0.37656 -0.35741 -0.34181 -0.33175 -0.32282 -0.30932 -0.29460 -0.25698 -0.25348 -0.24381 -0.23761 -0.19919</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05476 -0.04547 -0.04379 -0.03643 0.03555 0.04431 0.05310 0.05869 0.08610 0.08932 0.09164 0.11882 0.12794 0.14207 0.15007 0.15796 0.16435 0.17828 0.18303 0.19406 0.20701 0.22665 0.23337 0.26046 0.27545 0.28230 0.28518 0.29588 0.30819 0.31740 0.32622 0.33398 0.34180 0.34993 0.36659 0.36739 0.37625 0.37743 0.39056 0.39859 0.40036 0.41460 0.41511 0.42447 0.42786 0.43882 0.46543 0.48633 0.50002 0.52727 0.53181 0.56339 0.60009 0.61249 0.64282 0.64651 0.72166 0.73448 0.79313 0.80285 0.84711 0.89649 0.90693 0.91541 0.94248 0.95741 0.98226 1.02949 1.06839 1.07066 1.12246 1.15443 1.16889 1.17934 1.26399 1.30883 1.33181 1.44982 1.78794 7.44677 22.26136 22.38983 22.49979 22.54961 22.55415 22.60831 22.67136 22.67619 22.75778 41.55309</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 O C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.000911 -0.282841 0.365011 -0.337737 -0.365883 -0.318286 -0.172476 -0.152287 -0.231817 -0.108312 -0.548167 0.251377 0.257750 0.227291 0.227391 0.247471 0.251587 0.249923 0.226318 0.214599</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Br O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.000911 -0.282841 0.365011 -0.086360 -0.108133 0.136395 0.074995 0.099300 -0.231817 0.141611 -0.107250</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">-1.07646988e+00 -4.44161875e-01 -8.73239274e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99574692e+02 4.58573637e+00 1.01692083e+02 -3.37988047e-02 -3.30842789e-02 4.73071956e+01</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">-96.5902 -4.8516 -3.6257 -0.0006 -0.0003 0.0004 13.2556 38.2628 84.8748</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">-96.5661 38.0751 84.8681 116.8100 126.0266 209.5960 219.2272 306.4023 322.8968 383.8808 413.3101 489.2353 501.4552 558.2668 619.9449 623.9100 697.3997 794.8251 801.2435 824.7411 907.4549 930.0640 939.0102 957.0021 985.5797 986.2890 994.1509 1015.3380 1058.8054 1111.2503 1138.1626 1177.4210 1190.1840 1225.6619 1276.8573 1289.9673 1333.4247 1367.8055 1402.7125 1430.2012 1459.7298 1475.9519 1578.4637 1601.9760 1664.6632 2942.2251 2997.6892 3091.0621 3131.6344 3156.3038 3158.0264 3175.1587 3179.1856 3201.3780</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.9629 5.3013 4.9010 3.8833 2.6846 5.1192 9.3440 6.7627 3.4772 5.7921 2.9871 3.5375 2.7036 1.3826 7.1369 7.8453 3.4467 6.2481 1.3061 1.5382 1.9058 1.3364 1.3196 1.3436 1.0891 4.5641 4.7557 1.6167 2.4530 1.3291 2.0919 1.1831 1.0601 3.5515 1.2895 1.2616 1.3311 4.9329 3.8585 1.2086 1.3788 1.6187 7.3588 6.5296 4.9232 1.0549 1.1060 1.0621 1.0940 1.0878 1.0884 1.0964 1.0976 1.1135</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0108 0.0045 0.0208 0.0312 0.0251 0.1325 0.2646 0.3741 0.2136 0.5029 0.3006 0.4989 0.4005 0.2539 1.6161 1.7993 0.9877 2.3256 0.4940 0.6164 0.9247 0.6811 0.6855 0.7250 0.6233 2.6158 2.7693 0.9820 1.6202 0.9670 1.5966 0.9663 0.8847 3.1434 1.2386 1.2369 1.3944 5.4375 4.4731 1.4565 1.7310 2.0776 10.8026 9.8730 8.0380 5.3806 5.8557 5.9793 6.3213 6.3852 6.3952 6.5124 6.5362 6.7236</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">3.2522 0.0625 0.2557 0.0090 5.5234 0.0443 1.7763 4.7051 0.4466 2.4714 0.0025 0.7576 22.1144 23.4399 12.1901 27.9816 0.1750 0.4851 15.4324 70.8472 5.4229 3.2566 70.1681 0.0142 28.2693 40.9778 62.1259 7.4448 29.6112 11.1929 11.5258 59.3286 0.7170 267.8076 7.3705 1.2335 10.0203 13.1550 1.3642 24.1033 171.1215 62.5325 12.9809 22.3977 9.9511 24.6114 34.9025 8.8966 2.5219 9.0346 1.3163 11.4771 1.1844 21.9224</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 -0.10 0.17 0.08 0.10 0.17 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.65 0.00 0.00 -0.02 0.00 0.00 -0.63 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.26 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 0.30 0.00 0.00 -0.37 0.00 0.00 -0.02 -0.15 0.03 -0.12 0.15 -0.03 -0.12 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 0.31 0.00 0.00 0.51 0.00 0.00 0.19 0.03 0.08 0.00 0.01 -0.16 0.00 0.00 -0.17 0.00 0.04 -0.16 0.00 -0.04 -0.14 0.00 -0.09 -0.08 0.00 0.06 -0.10 0.00 -0.04 -0.09 0.00 0.01 -0.07 0.00 -0.01 0.12 0.00 -0.14 0.33 0.00 0.06 -0.17 0.00 -0.08 -0.16 0.00 -0.15 -0.10 0.00 -0.15 -0.10 0.00 0.09 -0.08 0.00 -0.07 -0.06 0.00 0.18 0.12 0.00 -0.04 0.52 0.00 -0.35 0.33 0.00 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.01 0.11 -0.15 0.38 -0.11 0.15 0.38 0.00 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.13 0.01 0.34 -0.42 0.00 -0.34 -0.42 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.32 0.00 0.00 0.17 0.00 0.00 -0.26 0.02 0.08 0.00 0.02 0.15 0.00 -0.01 -0.02 0.00 -0.11 -0.07 0.00 0.08 -0.10 0.00 -0.04 0.21 0.00 -0.10 -0.20 0.00 0.05 -0.23 0.00 -0.03 -0.25 0.00 -0.08 0.10 0.00 0.07 -0.13 0.00 -0.17 -0.03 0.00 0.17 -0.07 0.00 -0.04 0.20 0.00 -0.04 0.20 0.00 -0.19 -0.24 0.00 0.12 -0.28 0.00 -0.26 0.10 0.00 -0.05 -0.37 0.00 0.33 -0.14 0.00 0.22 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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
