<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141334</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.4539"
                        y3="0.0003"
                        z3="0.9612"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.9813"
                        y3="0.0005"
                        z3="-0.3939"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.0659"
                        y3="-1.2083"
                        z3="0.0364"/>
                  <atom elementType="C" id="a4" x3="1.0669" y3="1.2077" z3="0.0365"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2981"
                        y3="1.2083"
                        z3="-0.2503"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2992"
                        y3="-1.2078"
                        z3="-0.2505"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7488"
                        y3="-0.0005"
                        z3="0.1799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4413"
                        y3="0.0010"
                        z3="-0.6997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7950"
                        y3="-2.5004"
                        z3="0.1901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7971"
                        y3="2.4991"
                        z3="0.1903"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8291"
                        y3="2.1507"
                        z3="-0.3631"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.8308"
                        y3="-2.1499"
                        z3="-0.3634"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.8138"
                        y3="-0.0010"
                        z3="0.4000"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7458"
                        y3="-0.8857"
                        z3="-1.2638"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7454"
                        y3="0.8884"
                        z3="-1.2628"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.6320"
                        y3="-2.4015"
                        z3="0.8897"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1845"
                        y3="-2.8292"
                        z3="-0.7785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1367"
                        y3="-3.2806"
                        z3="0.5873"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1885"
                        y3="2.8268"
                        z3="-0.7778"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1391"
                        y3="3.2805"
                        z3="0.5858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6328"
                        y3="2.3999"
                        z3="0.8913"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.00029999999992</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/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/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-30392.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=000141334.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141334</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 5 6 8 6 7 9 5 7 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9452 1.395 1.3949 1.4917 1.3949 1.3949 1.4916 1.3948 1.3947 1.4915 1.0876 1.0876 1.0875 1.0942 1.0941 1.0953 1.0945 1.0954 1.0944 1.0954 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 6 6 6 7 5 5 7 2 2 4 2 2 3 3 3 4 1 1 1 2 2 14 3 3 3 16 16 17 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 8 8 7 9 9 7 10 10 4 11 11 3 12 12 4 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">119.9928 120.0094 119.9978 119.9969 119.9916 120.0115 119.9983 119.9964 120.0053 120.004 120.0283 119.9677 119.9991 120.0427 119.9582 120.0089 119.9909 119.9998 109.5397 107.1599 107.1604 112.1979 112.1991 108.337 111.1693 110.0592 111.1381 108.6878 106.9743 108.7109 110.0673 111.1482 111.1693 108.6991 108.6863 106.9686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 6 6 9 9 6 6 6 7 7 7 7 7 10 10 5 5 10 10 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">4 11 4 11 3 12 3 12 1 14 15 1 14 15 2 12 2 12 4 13 4 13 16 17 18 16 17 18 2 11 2 11 3 13 3 13 19 20 21 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.0064 179.9306 179.9583 -0.1175 -0.0027 -179.9307 -179.9546 0.1174 -90.0054 151.1167 28.874 89.9466 -28.9314 -151.174 0.001 179.929 179.9818 -0.0902 -0.0029 -179.778 -179.9838 0.2411 -149.8825 89.6406 -30.845 30.0983 -90.3786 149.1358 -0.0083 -179.9326 -179.9861 0.0897 0.0066 179.7817 179.9843 -0.2406 -89.7485 30.7342 149.7711 90.2738 -149.2435 -30.2066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3321 NPrTT= 16338 LenC2= 3252 LenP2D= 11597.</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= 123 RedAO= T EigKep= 7.38D-04 NBF= 123</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123</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 109</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="57">0.00876 0.00877 0.00878 0.01598 0.01653 0.01658 0.02155 0.02156 0.02157 0.02159 0.02169 0.02202 0.04426 0.07189 0.07216 0.07232 0.07290 0.07291 0.13451 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16055 0.16113 0.17482 0.22391 0.23459 0.23520 0.23582 0.24997 0.24998 0.24999 0.32585 0.33283 0.34194 0.34200 0.34206 0.34240 0.34289 0.34300 0.34341 0.34568 0.34873 0.35092 0.35105 0.35881 0.42459 0.42576 0.46458 0.46465 0.46491 0.47930</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.84663173D-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">0.00156171 0.00000324 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000913 0.00000863 0.00000863</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">3.91721 2.67948 2.67946 2.82607 2.67427 2.68019 2.87057 2.67426 2.68022 2.87057 2.07481 2.07481 2.07579 2.07748 2.07748 2.08684 2.09338 2.08677 2.09339 2.08675 2.08685 2.08340 2.09985 2.09987 2.06584 2.10944 2.10783 2.06583 2.10946 2.10781 2.11134 2.08382 2.08788 2.11134 2.08381 2.08789 2.12860 2.07730 2.07727 1.95983 1.79240 1.79242 1.98071 1.98069 1.94002 1.94493 1.93796 1.94538 1.87195 1.88793 1.87236 1.93794 1.94539 1.94492 1.87240 1.87192 1.88793 0.00121 -3.12190 -3.12826 0.03182 -0.00119 3.12189 3.12827 -0.03184 -1.57710 2.68288 0.44610 1.57673 -0.44647 -2.68325 0.00406 -3.11898 -3.12387 0.03627 -0.00714 3.12806 3.12081 -0.02718 -2.63890 1.55862 -0.52787 0.51668 -1.56898 2.62771 -0.00409 3.11898 3.12383 -0.03629 0.00715 -3.12804 -3.12077 0.02721 -1.56053 0.52600 2.63704 1.56705 -2.62960 -0.51856</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00088 0.00018 0.00018 0.00008 -0.00012 0.00006 0.00017 -0.00013 0.00005 0.00017 -0.00016 -0.00016 -0.00022 -0.00008 -0.00008 -0.00013 -0.00016 -0.00013 -0.00016 -0.00012 -0.00013 -0.00012 0.00006 0.00006 0.00007 -0.00004 -0.00003 0.00008 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00009 0.00004 0.00005 -0.00036 -0.00002 -0.00002 0.00030 0.00031 -0.00030 0.00012 -0.00001 0.00015 -0.00001 -0.00024 -0.00002 -0.00001 0.00015 0.00012 -0.00002 -0.00001 -0.00024 0.00002 -0.00003 -0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00006 0.00001 0.00008 -0.00005 -0.00001 0.00005 -0.00008 0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00004 0.00007 0.00001 -0.00005 0.00006 0.00000 -0.00006 -0.00001 0.00004 0.00000 0.00005 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">0.00451 -0.00007 -0.00007 -0.00185 -0.00027 -0.00021 -0.00044 -0.00027 -0.00021 -0.00044 -0.00002 -0.00002 0.00004 -0.00040 -0.00040 -0.00010 0.00001 -0.00010 0.00001 -0.00010 -0.00010 -0.00003 0.00001 0.00001 -0.00010 0.00015 -0.00006 -0.00010 0.00015 -0.00005 0.00002 -0.00019 0.00016 0.00002 -0.00020 0.00016 0.00018 -0.00009 -0.00009 -0.00019 -0.00246 -0.00245 0.00127 0.00127 0.00190 -0.00001 -0.00027 0.00000 -0.00013 0.00054 -0.00012 -0.00027 0.00000 -0.00001 -0.00012 -0.00013 0.00054 -0.00034 0.00033 0.00053 0.00120 0.00034 -0.00034 -0.00053 -0.00121 -0.00042 0.00199 -0.00283 0.00046 0.00287 -0.00195 -0.00024 0.00044 0.00003 0.00072 0.00014 -0.00028 -0.00014 -0.00055 -0.00040 -0.00005 0.00029 -0.00012 0.00023 0.00057 0.00024 -0.00044 -0.00003 -0.00072 -0.00014 0.00028 0.00014 0.00055 0.00005 -0.00028 0.00040 -0.00023 -0.00056 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00414 0.00055 0.00055 0.00078 -0.00010 0.00030 0.00068 -0.00011 0.00029 0.00067 -0.00037 -0.00036 -0.00055 0.00004 0.00004 -0.00026 -0.00037 -0.00025 -0.00037 -0.00025 -0.00026 -0.00046 0.00025 0.00023 0.00029 -0.00018 -0.00009 0.00029 -0.00018 -0.00010 0.00016 -0.00005 -0.00006 0.00016 -0.00004 -0.00008 -0.00044 0.00022 0.00023 -0.00192 -0.00055 -0.00056 0.00199 0.00200 -0.00155 0.00051 0.00039 0.00068 0.00026 -0.00214 0.00021 0.00040 0.00069 0.00051 0.00019 0.00026 -0.00214 0.00165 -0.00109 -0.00039 -0.00313 -0.00165 0.00109 0.00040 0.00314 0.00107 0.00176 0.00038 -0.00099 -0.00030 -0.00168 0.00109 -0.00166 0.00016 -0.00259 -0.00052 0.00134 0.00041 0.00227 0.00201 0.00109 0.00011 0.00105 0.00013 -0.00085 -0.00109 0.00165 -0.00016 0.00258 0.00052 -0.00134 -0.00041 -0.00227 -0.00107 -0.00010 -0.00201 -0.00011 0.00086 -0.00105</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00865 0.00048 0.00048 -0.00107 -0.00037 0.00008 0.00024 -0.00038 0.00008 0.00024 -0.00038 -0.00038 -0.00051 -0.00036 -0.00036 -0.00036 -0.00035 -0.00035 -0.00036 -0.00035 -0.00036 -0.00049 0.00026 0.00025 0.00019 -0.00004 -0.00015 0.00020 -0.00004 -0.00015 0.00018 -0.00025 0.00010 0.00018 -0.00024 0.00009 -0.00026 0.00013 0.00014 -0.00210 -0.00300 -0.00301 0.00323 0.00324 0.00029 0.00050 0.00012 0.00068 0.00013 -0.00160 0.00008 0.00013 0.00069 0.00050 0.00007 0.00014 -0.00160 0.00130 -0.00075 0.00013 -0.00192 -0.00130 0.00076 -0.00013 0.00193 0.00065 0.00378 -0.00247 -0.00053 0.00260 -0.00365 0.00085 -0.00122 0.00019 -0.00187 -0.00039 0.00106 0.00027 0.00172 0.00162 0.00103 0.00039 0.00094 0.00036 -0.00028 -0.00085 0.00121 -0.00019 0.00187 0.00039 -0.00106 -0.00027 -0.00172 -0.00102 -0.00038 -0.00161 -0.00034 0.00030 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">3.92586 2.67996 2.67994 2.82500 2.67390 2.68027 2.87081 2.67388 2.68030 2.87081 2.07442 2.07442 2.07528 2.07713 2.07713 2.08648 2.09303 2.08642 2.09303 2.08641 2.08649 2.08291 2.10011 2.10012 2.06603 2.10940 2.10768 2.06602 2.10943 2.10766 2.11152 2.08357 2.08797 2.11152 2.08357 2.08798 2.12834 2.07742 2.07741 1.95773 1.78940 1.78941 1.98394 1.98393 1.94031 1.94542 1.93808 1.94607 1.87208 1.88633 1.87245 1.93807 1.94607 1.94542 1.87248 1.87205 1.88633 0.00251 -3.12265 -3.12812 0.02990 -0.00250 3.12264 3.12814 -0.02991 -1.57645 2.68666 0.44363 1.57621 -0.44387 -2.68690 0.00491 -3.12019 -3.12368 0.03440 -0.00753 3.12912 3.12108 -0.02546 -2.63728 1.55966 -0.52748 0.51762 -1.56862 2.62743 -0.00493 3.12019 3.12364 -0.03442 0.00754 -3.12910 -3.12105 0.02550 -1.56155 0.52562 2.63543 1.56671 -2.62930 -0.51949</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">0.000882 0.000138 0.007255 0.001561</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">-7.267142e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 5 6 8 6 7 9 5 7 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.0729 1.4179 1.4179 1.4955 1.4152 1.4183 1.519 1.4152 1.4183 1.519 1.0979 1.0979 1.0985 1.0994 1.0994 1.1043 1.1078 1.1043 1.1078 1.1043 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0009|-DE/DX =    0.0002|-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|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 6 6 6 7 5 5 7 2 2 4 2 2 3 3 3 4 1 1 1 2 2 14 3 3 3 16 16 17 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 8 8 7 9 9 7 10 10 4 11 11 3 12 12 4 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">119.3701 120.3124 120.3138 118.3639 120.8619 120.7696 118.3633 120.8633 120.7687 120.9709 119.3941 119.6266 120.9707 119.3933 119.6275 121.9598 119.0203 119.0188 112.29 102.6971 102.6979 113.4862 113.4852 111.155 111.4361 111.0367 111.4623 107.2546 108.1702 107.2785 111.0358 111.4624 111.436 107.2806 107.253 108.1706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 6 6 9 9 6 6 6 7 7 7 7 7 10 10 5 5 10 10 5 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">4 11 4 11 3 12 3 12 1 14 15 1 14 15 2 12 2 12 4 13 4 13 16 17 18 16 17 18 2 11 2 11 3 13 3 13 19 20 21 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.0691 -178.8718 -179.2358 1.8232 -0.0683 178.871 179.2366 -1.824 -90.3614 153.7178 25.5596 90.3402 -25.5806 -153.7388 0.2326 -178.7043 -178.9847 2.0784 -0.4091 179.2245 178.809 -1.5574 -151.1978 89.3025 -30.2448 29.6037 -89.896 150.5568 -0.2341 178.7044 178.9821 -2.0794 0.4098 -179.2237 -178.8072 1.5593 -89.4117 30.1378 151.0913 89.7856 -150.6649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.4539"
                                 y3="0.0003"
                                 z3="0.9612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.9813"
                                 y3="0.0005"
                                 z3="-0.3939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.0659"
                                 y3="-1.2083"
                                 z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.0669" y3="1.2077" z3="0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2981"
                                 y3="1.2083"
                                 z3="-0.2503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2992"
                                 y3="-1.2078"
                                 z3="-0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7488"
                                 y3="-0.0005"
                                 z3="0.1799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4413"
                                 y3="0.0010"
                                 z3="-0.6997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7950"
                                 y3="-2.5004"
                                 z3="0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7971"
                                 y3="2.4991"
                                 z3="0.1903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.8291"
                                 y3="2.1507"
                                 z3="-0.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.8308"
                                 y3="-2.1499"
                                 z3="-0.3634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.8138"
                                 y3="-0.0010"
                                 z3="0.4000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7458"
                                 y3="-0.8857"
                                 z3="-1.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.7454"
                                 y3="0.8884"
                                 z3="-1.2628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.6320"
                                 y3="-2.4015"
                                 z3="0.8897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1845"
                                 y3="-2.8292"
                                 z3="-0.7785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.1367"
                                 y3="-3.2806"
                                 z3="0.5873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.1885"
                                 y3="2.8268"
                                 z3="-0.7778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1391"
                                 y3="3.2805"
                                 z3="0.5858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6328"
                                 y3="2.3999"
                                 z3="0.8913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.00029999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5329357 0.4872374 0.3984823</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.05759 -0.03048 -0.00551 0.04397 0.04658 0.06188 0.09148 0.09576 0.10400 0.11364 0.13414 0.14337 0.14686 0.15688 0.15855 0.16564 0.16744 0.17783 0.18026 0.18988 0.20861 0.22144 0.24287 0.25384 0.25469 0.25703 0.26895 0.29420 0.30604 0.32035 0.32395 0.32953 0.32969 0.38193 0.38674 0.39021 0.39817 0.40635 0.41993 0.42085 0.42323 0.43204 0.44994 0.45769 0.47151 0.48161 0.48210 0.50257 0.50608 0.54696 0.62110 0.65267 0.66015 0.66484 0.68100 0.77229 0.79886 0.80206 0.89892 0.90228 0.92881 0.95791 0.96715 0.98964 1.04964 1.06505 1.07408 1.10093 1.10581 1.12349 1.12977 1.19252 1.24657 1.26822 1.29019 1.30220 1.43272 6.48743 22.30957 22.53568 22.55043 22.62290 22.64588 22.64987 22.71055 22.71208 22.82256</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="123">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="123">1.21272 0.76888 1.25725 1.36256 1.04383 0.45838 0.54287 0.26168 0.02822 0.03154 0.02295 1.17436 0.81398 0.75943 0.31783 0.88619 0.94011 0.78430 -0.18068 -0.23741 0.19709 1.17437 0.81397 0.76214 0.33117 0.92133 0.92076 0.75905 -0.20577 -0.15715 0.18501 1.17437 0.81397 0.76215 0.33097 0.92137 0.92083 0.75911 -0.20575 -0.15738 0.18498 1.17432 0.81395 0.74916 0.56034 0.92249 0.93238 0.79082 0.12989 0.22633 0.24948 1.17432 0.81395 0.74916 0.56037 0.92247 0.93239 0.79081 0.12972 0.22611 0.24946 1.17433 0.81394 0.74922 0.56109 0.92987 0.92411 0.79096 0.26088 0.13405 0.25082 1.17432 0.81408 0.71731 0.92460 0.87113 0.98165 0.79859 0.11745 0.36705 0.15336 1.17415 0.81429 0.72543 0.71744 0.92760 0.89921 0.93026 0.22412 0.17575 0.22993 1.17415 0.81429 0.72544 0.71741 0.92759 0.89924 0.93030 0.22408 0.17584 0.22992 0.51994 0.23455 0.51992 0.23457 0.52059 0.23104 0.51385 0.19651 0.51387 0.19646 0.51400 0.26050 0.51202 0.25125 0.51387 0.25835 0.51206 0.25117 0.51386 0.25840 0.51402 0.26043</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1674 -0.0001 -1.5473</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3847 -63.5439 -71.1632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0010 5.9974 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3541 5.4867 -2.1326 0.0010 5.9974 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">131.0252 0.0004 -25.1738 31.8570 -0.0003 -19.1070 26.0448 -0.0064 -10.8528 0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2086.1619 -871.1301 -219.2703 0.0482 117.6194 0.0300 -0.0078 68.0453 0.0021 -474.7335 -342.8843 -184.8679 -0.0267 30.7729 0.0191</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.653697"
                                 y3="0.00102"
                                 z3="0.964252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.003525"
                                 y3="0.000462"
                                 z3="-0.40016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.078889"
                                 y3="-1.24058"
                                 z3="0.048937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.079821"
                                 y3="1.23989"
                                 z3="0.049112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.303554"
                                 y3="1.224228"
                                 z3="-0.248711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.304476"
                                 y3="-1.223843"
                                 z3="-0.248902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.751061"
                                 y3="-0.000618"
                                 z3="0.198065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.461803"
                                 y3="0.001051"
                                 z3="-0.731711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.830224"
                                 y3="-2.553468"
                                 z3="0.187873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.832179"
                                 y3="2.552176"
                                 z3="0.188199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.848292"
                                 y3="2.17239"
                                 z3="-0.34731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.849938"
                                 y3="-2.171574"
                                 z3="-0.347636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.822091"
                                 y3="-0.001026"
                                 z3="0.442001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.791624"
                                 y3="-0.905545"
                                 z3="-1.25886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.790979"
                                 y3="0.908155"
                                 z3="-1.258391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.685038"
                                 y3="-2.457941"
                                 z3="0.88045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.234072"
                                 y3="-2.885791"
                                 z3="-0.788665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.172425"
                                 y3="-3.357841"
                                 z3="0.561637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.237934"
                                 y3="2.883296"
                                 z3="-0.787959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.174552"
                                 y3="3.357468"
                                 z3="0.560258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685802"
                                 y3="2.456391"
                                 z3="0.88222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.00029999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.980777 0.000000 4.977624 2.465426 0.000000 4.977798 2.465433 2.480470 0.000000 3.767091 1.417921 2.841659 1.415157 0.000000 3.766871 1.417911 1.415163 2.841666 2.448071 0.000000 5.458796 2.818797 1.418295 1.418312 2.433372 2.433370 0.000000 2.072897 1.495494 3.832436 3.832429 2.527349 2.527357 4.314245 0.000000 6.099309 3.859854 1.519040 3.869357 4.360574 2.552571 2.554098 5.078652 0.000000 6.099630 3.859875 3.869347 1.519041 2.552586 4.360581 2.554102 5.078657 5.105645 0.000000 3.782239 2.178110 3.939467 2.178147 1.097940 3.440903 3.431622 2.732379 5.458443 2.759698 0.000000 3.781835 2.178092 2.178163 3.939475 3.440900 1.097940 3.431623 2.732384 2.759689 5.458451 4.343964 0.000000 6.496813 3.917216 2.174798 2.174797 3.427534 3.427542 1.098459 5.412684 2.750153 2.750125 4.338025 4.338041 0.000000 2.550932 2.180714 4.099202 4.615384 3.427364 2.703190 4.855668 1.099356 5.115679 5.952258 3.752485 2.490643 5.935055 0.000000 2.550944 2.180702 4.615415 4.099111 2.703080 3.427417 4.855642 1.099357 5.952314 5.115567 2.490460 3.752579 5.935024 1.813701 0.000000 6.799491 4.614023 2.180160 4.116042 4.874942 3.425730 2.715953 5.927536 1.104308 5.129119 5.952460 3.753166 2.499491 6.081152 6.774365 0.000000 6.787651 4.354701 2.177783 4.365250 4.860386 3.081824 3.087258 5.512562 1.107771 5.539609 5.939777 3.196205 3.190952 5.422183 6.313937 1.781115 0.000000 5.893683 4.115581 2.180459 4.627135 4.881653 2.718852 3.426069 5.114931 1.104271 5.958442 5.957594 2.514748 3.742181 5.004163 6.100803 1.788704 1.781359 0.000000 6.788894 4.355248 4.364646 2.177774 3.082606 4.860352 3.086462 5.513441 5.538672 1.107774 3.197554 5.939743 3.189570 6.314549 5.423326 5.613583 5.769088 6.473678 0.000000 5.894145 4.115327 4.627381 2.180455 2.718445 4.881667 3.426410 5.114470 5.958838 1.104263 2.513959 5.957612 3.742707 6.100248 5.003205 6.016899 6.474601 6.715309 1.781379 0.000000 6.798883 4.613807 4.116324 2.180165 3.425417 4.874968 2.716376 5.927167 5.129603 1.104315 3.752628 5.952483 2.500254 6.774144 6.080656 4.914333 5.615588 6.016509 1.781104 1.788707 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4793664 0.4502425 0.3702233</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3321 NPrTT= 16338 LenC2= 3252 LenP2D= 11536.</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= 123 RedAO= T EigKep= 8.15D-04 NBF= 123</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">-362.238154510843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.311069431598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072914920755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.448097858860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137028427263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.447923492586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000174366274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449604365005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001680872419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449805794233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201429228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820034905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014240671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820615268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820647615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820650533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820650770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820650797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.449820650797</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">-362.449820651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.522889380433e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.779330843791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.927603137629e+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=30138740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       65455 IEndB=       65455 NGot=   402653184 MDV=   373505979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   373505979 LenY=   373490409</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=   7626 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">8.52734704e-01 -4.65883245e-05 -6.08736631e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021489621 -0.000008058 0.025518376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012799001 0.000061680 -0.008256595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004736349 -0.011137567 0.003033213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004743574 0.011231753 0.003039221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002626854 0.004277186 -0.001882817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002457059 -0.004369844 -0.001846277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244210 -0.000143502 -0.000021795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011549770 -0.000002312 -0.022436603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002904711 -0.006976434 0.004244505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842951 0.007055694 0.004284888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003272305 0.005562090 0.000309757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275936 -0.005525239 0.000309359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005926238 0.000001343 0.002116387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002142514 -0.004607161 -0.000386880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152594 0.004639754 -0.000403413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006106332 -0.000303979 0.001685137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004308440 -0.005491662 -0.005334090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002827812 -0.005738094 -0.000144499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348095 0.005484633 -0.005392471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002811018 0.005699005 -0.000160957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144043 0.000290714 0.001725554</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025518376</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006902544</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">-362.459317970878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459471064326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153093448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459456587501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014476825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459478876699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022289198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479305159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479398729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479406893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479407444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479407463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459479407466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-362.459479407</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">3.516345992770e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.760433049975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.836488960577e+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=30137100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       65455 IEndB=       65455 NGot=   402653184 MDV=   373505979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   373505979 LenY=   373490409</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=   7626 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="123">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="123">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="123">-9.952827 -9.924445 -9.921399 -9.921394 -9.907616 -9.907599 -9.906372 -9.896456 -9.896453 -0.791545 -0.743024 -0.713784 -0.696369 -0.634049 -0.621127 -0.612570 -0.523516 -0.522553 -0.453277 -0.440063 -0.403195 -0.383169 -0.381704 -0.371331 -0.371219 -0.363978 -0.354792 -0.354440 -0.330142 -0.306523 -0.301982 -0.299508 -0.236054 -0.233132 -0.219516 -0.217867 -0.079149 -0.039010 -0.015736 0.045809 0.046822 0.057860 0.085163 0.090667 0.097189 0.106014 0.128793 0.139143 0.141292 0.151168 0.151799 0.161803 0.163804 0.173156 0.175121 0.181852 0.204077 0.210491 0.236522 0.248775 0.253804 0.258452 0.273747 0.289167 0.291839 0.309410 0.312324 0.319125 0.323908 0.371593 0.371861 0.379027 0.392288 0.399049 0.412264 0.417481 0.421150 0.426344 0.438779 0.457496 0.461158 0.462253 0.473226 0.499123 0.508523 0.543228 0.585324 0.632090 0.648723 0.650190 0.657100 0.766201 0.778095 0.788183 0.887509 0.895099 0.921332 0.952883 0.962078 0.981997 1.040079 1.062289 1.063295 1.079536 1.099733 1.107682 1.122069 1.173744 1.234704 1.259334 1.279528 1.290954 1.422478 6.121920 22.300733 22.522265 22.544537 22.609173 22.630143 22.633191 22.685595 22.690291 22.791335</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="123">15.957632 15.955458 15.955820 15.956670 15.953241 15.954860 15.954187 15.955918 15.956189 1.452994 1.044009 1.502829 1.161261 1.341194 1.494183 1.429803 1.448552 1.434651 1.048102 1.142275 1.364571 0.904855 1.101396 1.257342 0.949654 1.247017 0.969742 1.035251 1.220784 1.411543 1.447643 1.010112 0.798839 0.731427 1.095532 1.171769 1.300324 1.404750 1.344915 0.523663 0.285851 0.481090 1.123434 0.991549 1.126689 1.121253 1.116884 0.928394 1.106548 1.201900 1.240955 1.124921 0.861772 1.240734 1.083474 1.279792 0.731369 1.194732 1.236494 1.260931 1.113846 1.105712 1.202397 1.557671 1.624462 1.361881 1.547133 1.523608 1.373180 2.305834 2.194828 1.474344 1.596117 1.620277 1.871381 1.797897 1.760428 1.720081 2.024621 1.598619 2.012184 2.009952 1.525544 1.344017 1.549202 1.536653 2.954047 3.054836 2.001262 2.587949 1.976329 2.423720 2.151686 2.186722 3.122921 3.121036 3.099929 2.929577 2.933050 3.010985 2.822412 2.846536 2.570916 2.636738 2.653560 2.826135 2.819229 2.577100 2.555329 2.617704 2.608829 2.569002 2.912834 2.988045 57.406669 57.413171 57.415727 57.393874 57.393089 57.392326 57.390968 57.392477 57.382731</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.516345992770D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT405.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T21:09:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.009099 0.544787 0.495108 0.495370 -0.549153 -0.548759 -0.589261 -0.919536 -0.818182 -0.818264 0.245513 0.245510 0.248371 0.289649 0.289663 0.225509 0.236733 0.227774 0.236773 0.227744 0.225552</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">2   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">3   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">4   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="123">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  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  H  1S|2S|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|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="123">1.21510 0.76800 1.21600 1.35492 1.07219 0.45437 0.56347 0.32675 0.02960 0.03510 0.02319 1.17439 0.81403 0.75905 0.34355 0.87872 0.92635 0.78551 -0.17450 -0.24829 0.19267 1.17443 0.81403 0.76003 0.37110 0.90852 0.90670 0.75498 -0.19514 -0.15282 0.18917 1.17443 0.81403 0.76003 0.37112 0.90851 0.90671 0.75498 -0.19502 -0.15296 0.18918 1.17438 0.81397 0.74974 0.58575 0.91428 0.92483 0.77613 0.12705 0.21101 0.25045 1.17438 0.81397 0.74973 0.58579 0.91429 0.92481 0.77613 0.12697 0.21088 0.25043 1.17439 0.81397 0.74981 0.58361 0.92171 0.91255 0.77840 0.25146 0.11249 0.25397 1.17445 0.81408 0.72426 0.90867 0.85255 0.97826 0.76066 0.12284 0.33573 0.18883 1.17419 0.81432 0.72333 0.73260 0.91995 0.88717 0.92468 0.22640 0.17701 0.23093 1.17419 0.81432 0.72333 0.73260 0.91992 0.88720 0.92468 0.22634 0.17708 0.23092 0.51509 0.24638 0.51509 0.24638 0.51592 0.24694 0.51086 0.20586 0.51086 0.20587 0.50997 0.26409 0.50676 0.25747 0.50982 0.26174 0.50676 0.25747 0.50983 0.26175 0.50996 0.26409</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.058690 0.548499 0.468994 0.469000 -0.527587 -0.527384 -0.552368 -0.860322 -0.810591 -0.810585 0.238524 0.238524 0.237149 0.283275 0.283270 0.225943 0.235770 0.228436 0.235769 0.228419 0.225957</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">1.13052602e+00 -3.13195466e-04 -6.85918701e-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">2.8735 -0.0008 -1.7434</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3610</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.5801 -62.6198 -72.0291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0033 6.8369 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8371 7.1232 -2.2861 0.0033 6.8369 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.5325 -0.0367 -26.4564 37.1796 -0.0199 -21.2062 29.8082 -0.0134 -11.3209 0.0058</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2289.0517 -891.4925 -226.2563 0.2279 131.6349 0.1616 -0.0466 77.2687 -0.0337 -503.3808 -372.5240 -192.8645 -0.0334 33.9038 0.0593</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">-362.4594794</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.179E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.452E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.5962694,5.2959448,-1.6996754,0.0024209,5.0830509,-0.0013364</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.130526 -0.0003132 -0.6859187</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="-3.65369686"
                        y3="0.00102009"
                        z3="0.96425184">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000435559 0.000000311 0.000771647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000258995 0.000000113 0.000036139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000270992 0.000177367 -0.000166703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000274515 -0.000181546 -0.000167316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000172140 0.000281767 0.000216490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000165219 -0.000277920 0.000214375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000395554 0.000004612 0.000195952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000785516 0.000000351 -0.000966661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000064768 -0.000068209 -0.000171796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000066661 0.000063738 -0.000173313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000093722 -0.000140267 -0.000080382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000095443 0.000138658 -0.000080294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000195994 -0.000001224 -0.000132722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000192705 0.000167765 -0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000193437 -0.000168754 -0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000168418 -0.000169529 0.000022330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000055398 0.000047132 0.000141933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000216384 0.000036838 0.000090340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000056685 -0.000046084 0.000143354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000216365 -0.000035311 0.000090806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000169072 0.000170193 0.000021780</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.00352511"
                        y3="0.00046164"
                        z3="-0.4001598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.07888929"
                        y3="-1.24058039"
                        z3="0.048937"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.07982083"
                        y3="1.23988967"
                        z3="0.04911223"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30355413"
                        y3="1.22422811"
                        z3="-0.24871141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30447552"
                        y3="-1.22384269"
                        z3="-0.24890152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75106089"
                        y3="-0.00061756"
                        z3="0.19806476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46180337"
                        y3="0.00105104"
                        z3="-0.73171137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83022426"
                        y3="-2.55346838"
                        z3="0.1878731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.83217909"
                        y3="2.55217645"
                        z3="0.18819889"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.84829206"
                        y3="2.17238961"
                        z3="-0.34730963"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.84993771"
                        y3="-2.17157383"
                        z3="-0.34763552"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.82209132"
                        y3="-0.00102616"
                        z3="0.44200098"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.79162409"
                        y3="-0.90554543"
                        z3="-1.2588598"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7909794"
                        y3="0.90815491"
                        z3="-1.25839108"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.68503819"
                        y3="-2.45794118"
                        z3="0.88045047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.23407167"
                        y3="-2.88579089"
                        z3="-0.78866475"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17242496"
                        y3="-3.35784073"
                        z3="0.56163667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.23793421"
                        y3="2.88329627"
                        z3="-0.7879592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17455201"
                        y3="3.3574682"
                        z3="0.56025821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68580151"
                        y3="2.45639123"
                        z3="0.88221993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.00029999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141334</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11Br)]</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">#pfreq=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="-3.6537"
                        y3="0.00102"
                        z3="0.96425"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.00353"
                        y3="0.00046"
                        z3="-0.40016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.07889"
                        y3="-1.24058"
                        z3="0.04894"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.07982"
                        y3="1.23989"
                        z3="0.04911"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30355"
                        y3="1.22423"
                        z3="-0.24871"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30448"
                        y3="-1.22384"
                        z3="-0.2489"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75106"
                        y3="-0.00062"
                        z3="0.19807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4618"
                        y3="0.00105"
                        z3="-0.73171"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83022"
                        y3="-2.55347"
                        z3="0.18787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.83218"
                        y3="2.55218"
                        z3="0.1882"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.84829"
                        y3="2.17239"
                        z3="-0.34731"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.84994"
                        y3="-2.17157"
                        z3="-0.34764"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.82209"
                        y3="-0.00103"
                        z3="0.4420"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.79162"
                        y3="-0.90555"
                        z3="-1.25886"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.79098"
                        y3="0.90816"
                        z3="-1.25839"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.68504"
                        y3="-2.45794"
                        z3="0.88045"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.23407"
                        y3="-2.88579"
                        z3="-0.78867"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17243"
                        y3="-3.35784"
                        z3="0.56164"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.23793"
                        y3="2.8833"
                        z3="-0.78796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17455"
                        y3="3.35747"
                        z3="0.56026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6858"
                        y3="2.45639"
                        z3="0.88222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.00029999999992</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/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/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-10385.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=000141334-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">000141334</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000987 0.000253 0.120550 0.037629</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">-1.732180e-05</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">462.6900885219</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">279</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-3.653697"
                                 y3="0.00102"
                                 z3="0.964252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.003525"
                                 y3="0.000462"
                                 z3="-0.40016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.078889"
                                 y3="-1.24058"
                                 z3="0.048937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.079821"
                                 y3="1.23989"
                                 z3="0.049112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.303554"
                                 y3="1.224228"
                                 z3="-0.248711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.304476"
                                 y3="-1.223843"
                                 z3="-0.248902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.751061"
                                 y3="-0.000618"
                                 z3="0.198065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.461803"
                                 y3="0.001051"
                                 z3="-0.731711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.830224"
                                 y3="-2.553468"
                                 z3="0.187873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.832179"
                                 y3="2.552176"
                                 z3="0.188199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.848292"
                                 y3="2.17239"
                                 z3="-0.34731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.849938"
                                 y3="-2.171574"
                                 z3="-0.347636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.822091"
                                 y3="-0.001026"
                                 z3="0.442001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.791624"
                                 y3="-0.905545"
                                 z3="-1.25886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.790979"
                                 y3="0.908155"
                                 z3="-1.258391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.685038"
                                 y3="-2.457941"
                                 z3="0.88045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.234072"
                                 y3="-2.885791"
                                 z3="-0.788665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.172425"
                                 y3="-3.357841"
                                 z3="0.561637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.237934"
                                 y3="2.883296"
                                 z3="-0.787959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.174552"
                                 y3="3.357468"
                                 z3="0.560258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685802"
                                 y3="2.456391"
                                 z3="0.88222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.00029999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.980777 0.000000 4.977624 2.465425 0.000000 4.977798 2.465433 2.480470 0.000000 3.767091 1.417921 2.841658 1.415157 0.000000 3.766870 1.417911 1.415163 2.841667 2.448071 0.000000 5.458796 2.818797 1.418295 1.418312 2.433372 2.433370 0.000000 2.072897 1.495494 3.832435 3.832428 2.527348 2.527356 4.314245 0.000000 6.099308 3.859854 1.519040 3.869357 4.360573 2.552571 2.554097 5.078651 0.000000 6.099630 3.859874 3.869346 1.519040 2.552585 4.360582 2.554102 5.078657 5.105644 0.000000 3.782240 2.178110 3.939467 2.178147 1.097940 3.440904 3.431623 2.732379 5.458443 2.759698 0.000000 3.781835 2.178093 2.178163 3.939475 3.440900 1.097940 3.431623 2.732384 2.759689 5.458451 4.343964 0.000000 6.496813 3.917215 2.174798 2.174796 3.427534 3.427543 1.098458 5.412683 2.750153 2.750124 4.338025 4.338041 0.000000 2.550933 2.180714 4.099201 4.615384 3.427364 2.703190 4.855668 1.099356 5.115678 5.952257 3.752485 2.490643 5.935055 0.000000 2.550945 2.180701 4.615414 4.099110 2.703080 3.427416 4.855642 1.099357 5.952313 5.115566 2.490460 3.752579 5.935023 1.813700 0.000000 6.799491 4.614023 2.180160 4.116042 4.874942 3.425730 2.715953 5.927535 1.104308 5.129118 5.952460 3.753166 2.499490 6.081152 6.774364 0.000000 6.787652 4.354702 2.177784 4.365250 4.860386 3.081824 3.087258 5.512562 1.107772 5.539609 5.939778 3.196206 3.190952 5.422184 6.313937 1.781115 0.000000 5.893683 4.115581 2.180460 4.627136 4.881653 2.718852 3.426069 5.114931 1.104271 5.958442 5.957595 2.514748 3.742181 5.004163 6.100803 1.788703 1.781359 0.000000 6.788893 4.355247 4.364646 2.177773 3.082605 4.860352 3.086462 5.513441 5.538671 1.107773 3.197554 5.939743 3.189570 6.314548 5.423325 5.613582 5.769088 6.473678 0.000000 5.894145 4.115326 4.627380 2.180454 2.718445 4.881667 3.426410 5.114469 5.958837 1.104263 2.513959 5.957612 3.742706 6.100248 5.003204 6.016899 6.474601 6.715309 1.781379 0.000000 6.798884 4.613807 4.116324 2.180165 3.425417 4.874969 2.716377 5.927167 5.129602 1.104315 3.752629 5.952484 2.500253 6.774144 6.080656 4.914332 5.615588 6.016509 1.781104 1.788708 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11Br</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="-2.729112"
                                 y3="-0.000008"
                                 z3="-0.356803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.072236"
                                 y3="-0.000132"
                                 z3="0.661765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.081542"
                                 y3="1.240301"
                                 z3="-0.046993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.081766"
                                 y3="-1.240169"
                                 z3="-0.047078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.747122"
                                 y3="-1.224103"
                                 z3="0.423175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.746901"
                                 y3="1.223969"
                                 z3="0.423278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.729141"
                                 y3="0.000143"
                                 z3="-0.279765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.332452"
                                 y3="-0.000294"
                                 z3="1.174942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.809655"
                                 y3="2.552971"
                                 z3="-0.279871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.810156"
                                 y3="-2.552674"
                                 z3="-0.280017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.218952"
                                 y3="-2.172106"
                                 z3="0.589902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.218549"
                                 y3="2.171858"
                                 z3="0.590072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.760758"
                                 y3="0.000237"
                                 z3="-0.657093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.592764"
                                 y3="0.90642"
                                 z3="1.739469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.59268"
                                 y3="-0.90728"
                                 z3="1.739073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.570068"
                                 y3="2.45717"
                                 z3="-1.074912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.333763"
                                 y3="2.885227"
                                 z3="0.637776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.110117"
                                 y3="3.357511"
                                 z3="-0.567578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.335926"
                                 y3="-2.883861"
                                 z3="0.637067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.110564"
                                 y3="-3.357798"
                                 z3="-0.565921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.569258"
                                 y3="-2.457162"
                                 z3="-1.076356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.00029999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,6,5,8,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21BrC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;s2s4;s2s3;s3s4;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4793666 0.4502425 0.3702233</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= 3321 NPrTT= 16338 LenC2= 3252 LenP2D= 11536.</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= 123 RedAO= T EigKep= 8.15D-04 NBF= 123</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">-362.271919112925</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.331218507962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059299395037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.455693825435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124475317473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.456401333691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000707508256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459388654764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002987321074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459478924374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090269610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459497939761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019015387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499854396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001914635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499957226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499961833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499963166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499963193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-362.459499963195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-362.459499963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.516344832568e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.760432996447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.836489247047e+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=30137304.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       65659 IEndB=       65659 NGot=   939524096 MDV=   910376687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   910376687 LenY=   910361117</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=   7626 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523759 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=30133485.</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= 7626 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.75D-15 1.52D-09 XBig12= 3.17D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.75D-15 1.52D-09 XBig12= 5.55D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.75D-15 1.52D-09 XBig12= 1.69D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.75D-15 1.52D-09 XBig12= 1.84D-05 8.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.75D-15 1.52D-09 XBig12= 2.64D-09 6.87D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.75D-15 1.52D-09 XBig12= 1.69D-13 6.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.75D-15 1.52D-09 XBig12= 1.75D-16 3.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 66 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 115.12 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">154.825 -0.002 116.480 -1.136 0.000 74.063</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">272.312 -0.009 210.845 -5.962 -0.002 126.802</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">PT647.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T21:12:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.95283 -9.92445 -9.92140 -9.92139 -9.90761 -9.90760 -9.90638 -9.89646 -9.89646 -0.79155 -0.74302 -0.71378 -0.69637 -0.63405 -0.62113 -0.61257 -0.52352 -0.52255 -0.45328 -0.44006 -0.40319 -0.38317 -0.38170 -0.37133 -0.37122 -0.36398 -0.35479 -0.35444 -0.33014 -0.30652 -0.30198 -0.29951 -0.23605 -0.23313 -0.21952 -0.21786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.07916 -0.03901 -0.01574 0.04581 0.04681 0.05787 0.08517 0.09067 0.09719 0.10601 0.12879 0.13914 0.14129 0.15116 0.15179 0.16180 0.16379 0.17316 0.17512 0.18185 0.20407 0.21048 0.23652 0.24875 0.25381 0.25844 0.27370 0.28915 0.29184 0.30940 0.31233 0.31912 0.32395 0.37158 0.37186 0.37900 0.39225 0.39896 0.41224 0.41740 0.42115 0.42633 0.43882 0.45754 0.46114 0.46227 0.47320 0.49916 0.50850 0.54318 0.58532 0.63209 0.64871 0.65017 0.65715 0.76620 0.77799 0.78824 0.88751 0.89510 0.92133 0.95288 0.96207 0.98201 1.04010 1.06230 1.06329 1.07953 1.09974 1.10767 1.12208 1.17374 1.23470 1.25933 1.27951 1.29096 1.42248 6.12194 22.30073 22.52226 22.54454 22.60917 22.63014 22.63319 22.68559 22.69029 22.79133</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.058687 0.548382 0.469007 0.469013 -0.527531 -0.527329 -0.552474 -0.860341 -0.810620 -0.810615 0.238532 0.238533 0.237204 0.283285 0.283279 0.225957 0.235779 0.228447 0.235779 0.228432 0.225970</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Br C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.058687 0.548382 0.469007 0.469013 -0.289000 -0.288796 -0.315270 -0.293777 -0.120436 -0.120434</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">1.20817421e+00 2.56451425e-05 5.37582888e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.54824636e+02 -2.48110240e-03 1.16480469e+02 -1.13576549e+00 -2.72151945e-04 7.40625006e+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">-0.0007 -0.0006 -0.0005 2.8936 5.6738 9.1270 33.6832 48.3103 57.0129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">33.6417 47.9763 56.9969 75.1607 183.6706 219.2684 219.8808 258.4985 270.6125 444.6769 459.4599 503.0046 515.9003 520.1630 582.0893 617.8462 709.8082 866.3343 873.0716 895.5589 920.1321 939.8654 957.3062 989.5541 1020.0050 1024.8462 1046.5797 1052.6209 1108.5635 1179.7702 1182.2232 1208.2040 1300.0347 1320.9443 1381.4715 1398.1706 1399.1137 1432.0256 1450.4832 1459.3142 1473.4632 1474.2283 1479.8321 1485.6033 1611.0861 1614.6579 2973.8637 2974.3214 3055.7468 3055.9254 3064.7752 3085.8158 3085.9494 3109.2974 3114.5455 3119.3845 3149.6353</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">3.7189 1.0600 1.0173 6.6610 3.6240 3.0443 4.1628 2.2715 2.6767 2.3479 5.3116 4.4590 5.4592 3.2458 4.6341 4.1233 2.0636 1.5592 1.4854 1.3319 1.4076 2.3100 2.8797 6.2598 1.4845 1.8403 1.5401 1.6022 1.1021 1.4931 1.4130 1.1295 1.2273 6.0600 7.0358 1.2228 1.2421 2.0625 2.1895 1.1424 1.0560 1.0585 1.2777 1.3216 5.8419 5.9834 1.0388 1.0388 1.0948 1.0948 1.0573 1.1000 1.0999 1.0913 1.0916 1.0926 1.1112</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0025 0.0014 0.0019 0.0222 0.0720 0.0862 0.1186 0.0894 0.1155 0.2735 0.6606 0.6647 0.8561 0.5174 0.9251 0.9274 0.6126 0.6895 0.6671 0.6294 0.7021 1.2023 1.5549 3.6115 0.9100 1.1388 0.9939 1.0459 0.7980 1.2244 1.1635 0.9715 1.2221 6.2300 7.9112 1.4084 1.4326 2.4920 2.7140 1.4334 1.3508 1.3554 1.6485 1.7185 8.9339 9.1909 5.4130 5.4146 6.0229 6.0237 5.8515 6.1713 6.1715 6.2161 6.2388 6.2637 6.4947</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.7354 0.1388 0.7309 1.8661 4.0188 0.0021 3.7168 1.5173 0.0601 0.0108 35.0842 0.4081 28.8248 0.0914 33.8804 3.6109 23.0872 0.9735 21.9322 0.0379 1.3711 5.0886 3.7018 0.7886 2.3948 0.1099 5.1812 27.7577 1.6395 30.9709 0.0755 40.6871 0.1543 28.9980 0.9135 19.0028 7.6348 4.8331 1.4508 7.0214 1.7711 23.9600 16.8434 16.5786 1.0303 31.6153 44.4372 21.2829 2.5188 39.0520 17.8289 8.0222 20.9524 25.2766 17.9961 0.6199 4.3477</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.10 0.00 0.00 -0.14 0.00 -0.08 -0.03 -0.04 0.08 -0.03 0.04 0.07 -0.10 0.03 -0.07 -0.10 -0.03 0.00 0.00 0.00 0.00 -0.21 0.00 -0.16 0.01 -0.09 0.16 0.01 0.09 0.14 -0.13 0.06 -0.14 -0.13 -0.06 0.00 0.06 0.00 0.01 -0.30 0.15 -0.01 -0.30 -0.15 -0.31 0.08 -0.24 0.00 -0.03 -0.17 -0.24 0.01 0.09 0.01 -0.03 0.17 0.24 0.00 -0.08 0.30 0.08 0.23 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.04 -0.02 0.26 -0.09 0.28 -0.37 0.22 0.12 0.01 -0.11 -0.40 0.35 0.21 -0.11 -0.01 -0.10 0.37 -0.24 -0.09 -0.26 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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               <property>
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