<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.20842"
                        y3="-1.77169"
                        z3="1.52188"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.20893"
                        y3="1.77152"
                        z3="-1.52166"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.04016"
                        y3="-0.7398"
                        z3="-0.18098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04024"
                        y3="0.73965"
                        z3="0.18116"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78994"
                        y3="-1.17047"
                        z3="-0.93582"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78996"
                        y3="1.17051"
                        z3="0.93581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48594"
                        y3="-0.56151"
                        z3="-0.42298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.48593"
                        y3="0.56164"
                        z3="0.42287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70782"
                        y3="-1.11665"
                        z3="-0.83756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70778"
                        y3="1.11689"
                        z3="0.83736"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91671"
                        y3="-0.56029"
                        z3="-0.41891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.91669"
                        y3="0.56062"
                        z3="0.41863"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.95787"
                        y3="-1.02199"
                        z3="-0.7497"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.9579"
                        y3="1.0217"
                        z3="0.75004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9040"
                        y3="-0.88321"
                        z3="-2.01057"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.70798"
                        y3="-2.28019"
                        z3="-0.94395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.90387"
                        y3="0.88332"
                        z3="2.01059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.70812"
                        y3="2.28023"
                        z3="0.94384"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.71425"
                        y3="-1.98805"
                        z3="-1.49026"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.71419"
                        y3="1.98828"
                        z3="1.49006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8588"
                        y3="-0.99755"
                        z3="-0.74411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.85877"
                        y3="0.99796"
                        z3="0.74375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H10Br2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.91499999999985</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/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6885.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=000246592.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 4 4 5 13 6 14 7 15 16 8 17 18 8 9 10 11 19 12 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.9982 1.9982 1.5231 1.5226 1.1159 1.5226 1.1159 1.5039 1.1183 1.1128 1.5039 1.1183 1.1128 1.406 1.4046 1.4046 1.3951 1.0888 1.3951 1.0888 1.3993 1.0883 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 5 13 5 13 13 3 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 7 10 10 11 19 19 12 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">107.3965 110.2157 103.5613 113.1198 111.5154 110.5531 107.3966 110.216 103.561 113.1201 111.5153 110.5529 114.3948 108.6654 110.2533 108.074 110.11 104.8718 114.3957 108.665 110.2534 108.0738 110.1094 104.8718 121.9103 118.5096 119.556 121.9108 118.5092 119.5559 120.5039 119.894 119.6021 120.5039 119.8941 119.602 119.9397 120.0137 120.0466 119.9398 120.0137 120.0465</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 2 2 2 3 3 3 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 6 14 2 6 14 2 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-169.862 68.3001 -57.0544 68.3008 -53.5371 -178.8916 -57.054 -178.8919 55.7537 -79.7019 159.4496 45.0307 40.5398 -80.3087 165.2724 166.4112 45.5627 -68.8562 -79.7078 159.4436 45.0248 40.5345 -80.3142 165.267 166.4056 45.557 -68.8618 -16.1675 165.6276 105.0077 -73.1972 -140.976 40.8191 -16.1621 165.6332 105.0131 -73.1916 -140.9709 40.8244 3.8953 -177.9184 -177.9181 0.2683 178.103 -1.9234 -0.1453 179.8284 178.1029 -1.9234 -0.1452 179.8286 -0.104 179.933 179.9222 -0.0407 -0.1041 179.933 179.922 -0.0408 0.2289 -179.8083 -179.8082 0.1546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4095 NPrTT= 19953 LenC2= 4010 LenP2D= 14374.</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= 142 RedAO= T EigKep= 6.51D-04 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 132</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="60">0.00621 0.00670 0.01162 0.01334 0.01607 0.02070 0.02074 0.02091 0.02119 0.02123 0.02137 0.02440 0.03006 0.03192 0.03963 0.05222 0.05652 0.05927 0.06590 0.08458 0.09586 0.09772 0.09804 0.10633 0.10819 0.13000 0.14186 0.15338 0.16000 0.16000 0.16004 0.16214 0.16486 0.19923 0.20790 0.22000 0.22778 0.24079 0.24632 0.28502 0.29232 0.29511 0.31416 0.31736 0.31803 0.31981 0.32059 0.32309 0.32325 0.32611 0.34957 0.35005 0.35015 0.35112 0.40158 0.41424 0.44695 0.45778 0.45828 0.47496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.36301486D-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">0.00230862 0.00000390 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000633 0.00000484 0.00000484</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.91265 3.91265 2.89423 2.89349 2.07811 2.89349 2.07811 2.87804 2.09913 2.08636 2.87804 2.09913 2.08637 2.68412 2.67816 2.67816 2.66414 2.07422 2.66414 2.07422 2.67409 2.07026 2.07026 1.84615 1.92491 1.77937 1.98994 1.95015 1.95796 1.84615 1.92491 1.77937 1.98994 1.95015 1.95796 2.00212 1.85361 1.91189 1.89819 1.93366 1.85708 2.00213 1.85361 1.91189 1.89819 1.93366 1.85708 2.12459 2.07659 2.08097 2.12459 2.07659 2.08097 2.11612 2.07823 2.08883 2.11612 2.07823 2.08883 2.08608 2.09672 2.10038 2.08608 2.09672 2.10038 -2.93255 1.23256 -1.01029 1.23256 -0.88551 -3.12836 -1.01029 -3.12836 0.91197 -1.39554 2.79049 0.79152 0.67826 -1.41890 2.86532 2.91714 0.81999 -1.17898 -1.39556 2.79046 0.79150 0.67824 -1.41892 2.86530 2.91712 0.81996 -1.17900 -0.29531 2.89544 1.77697 -1.31547 -2.47095 0.71980 -0.29529 2.89546 1.77700 -1.31544 -2.47092 0.71982 0.10451 -3.08636 -3.08636 0.00596 3.09046 -0.05018 -0.00323 3.13932 3.09046 -0.05018 -0.00322 3.13932 -0.00238 3.14031 3.13826 -0.00224 -0.00238 3.14031 3.13825 -0.00224 0.00516 -3.13753 -3.13753 0.00296</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00030 0.00030 -0.00033 -0.00022 0.00018 -0.00022 0.00018 0.00013 0.00007 0.00010 0.00013 0.00007 0.00010 -0.00008 0.00015 0.00015 0.00004 -0.00014 0.00004 -0.00014 -0.00020 -0.00004 -0.00004 0.00012 -0.00017 -0.00006 0.00009 0.00003 -0.00002 0.00012 -0.00017 -0.00006 0.00009 0.00003 -0.00002 0.00002 0.00013 0.00002 -0.00012 0.00006 -0.00013 0.00002 0.00013 0.00002 -0.00012 0.00006 -0.00013 -0.00006 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00010 0.00003 -0.00005 0.00003 -0.00005 -0.00017 -0.00013 -0.00006 -0.00008 -0.00004 0.00003 0.00002 0.00006 0.00014 -0.00017 -0.00013 -0.00006 -0.00008 -0.00004 0.00003 0.00002 0.00006 0.00014 0.00001 0.00003 0.00011 0.00013 -0.00008 -0.00006 0.00001 0.00003 0.00011 0.00013 -0.00008 -0.00006 0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00175 0.00175 -0.00068 -0.00034 -0.00009 -0.00034 -0.00009 -0.00025 0.00003 -0.00011 -0.00025 0.00003 -0.00011 -0.00006 -0.00025 -0.00025 -0.00013 0.00000 -0.00013 0.00000 -0.00013 -0.00006 -0.00006 -0.00116 -0.00015 -0.00084 0.00057 0.00057 0.00074 -0.00116 -0.00015 -0.00084 0.00057 0.00057 0.00074 -0.00020 -0.00042 0.00003 -0.00013 0.00009 0.00069 -0.00020 -0.00042 0.00003 -0.00013 0.00009 0.00069 0.00012 -0.00013 0.00000 0.00012 -0.00013 0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00006 0.00059 -0.00139 0.00059 0.00124 -0.00074 -0.00139 -0.00074 -0.00272 0.00036 0.00095 0.00035 -0.00085 -0.00026 -0.00086 0.00105 0.00164 0.00104 0.00037 0.00096 0.00036 -0.00085 -0.00026 -0.00086 0.00106 0.00165 0.00105 -0.00037 0.00002 -0.00114 -0.00074 -0.00032 0.00007 -0.00037 0.00002 -0.00114 -0.00075 -0.00033 0.00007 0.00114 0.00074 0.00074 0.00035 -0.00057 -0.00050 -0.00019 -0.00012 -0.00057 -0.00050 -0.00019 -0.00012 -0.00012 0.00000 -0.00020 -0.00007 -0.00012 0.00000 -0.00020 -0.00007 0.00028 0.00015 0.00015 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00238 0.00238 -0.00109 -0.00073 0.00053 -0.00073 0.00053 0.00049 0.00021 0.00030 0.00049 0.00021 0.00030 -0.00012 0.00040 0.00040 0.00013 -0.00038 0.00013 -0.00038 -0.00044 -0.00010 -0.00010 0.00051 -0.00165 -0.00219 0.00151 0.00108 0.00024 0.00051 -0.00165 -0.00219 0.00151 0.00108 0.00024 0.00076 0.00113 0.00040 -0.00093 0.00063 -0.00225 0.00076 0.00113 0.00040 -0.00092 0.00063 -0.00225 -0.00014 0.00019 -0.00007 -0.00014 0.00019 -0.00007 0.00001 0.00040 -0.00041 0.00001 0.00040 -0.00041 0.00006 0.00014 -0.00020 0.00006 0.00014 -0.00020 0.00386 0.00465 0.00206 0.00465 0.00544 0.00285 0.00205 0.00285 0.00025 -0.00439 -0.00448 -0.00263 -0.00390 -0.00398 -0.00214 -0.00086 -0.00095 0.00090 -0.00438 -0.00446 -0.00262 -0.00388 -0.00397 -0.00213 -0.00085 -0.00094 0.00091 0.00093 0.00132 0.00220 0.00259 -0.00073 -0.00033 0.00092 0.00131 0.00218 0.00257 -0.00074 -0.00035 0.00066 0.00028 0.00028 -0.00011 -0.00033 -0.00047 0.00006 -0.00008 -0.00033 -0.00047 0.00006 -0.00008 0.00004 -0.00050 0.00018 -0.00036 0.00004 -0.00050 0.00018 -0.00036 -0.00009 0.00045 0.00045 0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00413 0.00413 -0.00177 -0.00106 0.00044 -0.00106 0.00044 0.00024 0.00024 0.00020 0.00024 0.00024 0.00020 -0.00018 0.00016 0.00016 0.00000 -0.00039 0.00000 -0.00039 -0.00056 -0.00016 -0.00016 -0.00064 -0.00180 -0.00303 0.00206 0.00163 0.00096 -0.00064 -0.00180 -0.00302 0.00206 0.00163 0.00096 0.00055 0.00070 0.00043 -0.00106 0.00072 -0.00156 0.00055 0.00070 0.00043 -0.00106 0.00073 -0.00156 -0.00002 0.00006 -0.00007 -0.00003 0.00006 -0.00007 0.00002 0.00032 -0.00034 0.00002 0.00032 -0.00034 0.00004 0.00008 -0.00012 0.00004 0.00008 -0.00012 0.00380 0.00525 0.00066 0.00525 0.00670 0.00211 0.00066 0.00211 -0.00248 -0.00402 -0.00352 -0.00228 -0.00475 -0.00425 -0.00301 0.00020 0.00070 0.00194 -0.00401 -0.00351 -0.00226 -0.00474 -0.00424 -0.00299 0.00021 0.00071 0.00196 0.00056 0.00135 0.00106 0.00184 -0.00105 -0.00026 0.00055 0.00133 0.00104 0.00183 -0.00106 -0.00028 0.00180 0.00102 0.00102 0.00024 -0.00090 -0.00096 -0.00013 -0.00020 -0.00090 -0.00096 -0.00014 -0.00020 -0.00008 -0.00050 -0.00001 -0.00043 -0.00008 -0.00050 -0.00001 -0.00043 0.00019 0.00061 0.00061 0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.91678 3.91678 2.89246 2.89243 2.07855 2.89243 2.07855 2.87828 2.09937 2.08656 2.87828 2.09937 2.08656 2.68394 2.67831 2.67831 2.66415 2.07383 2.66415 2.07383 2.67353 2.07011 2.07011 1.84551 1.92311 1.77634 1.99200 1.95178 1.95891 1.84551 1.92311 1.77634 1.99200 1.95178 1.95891 2.00268 1.85431 1.91232 1.89714 1.93438 1.85552 2.00268 1.85432 1.91232 1.89714 1.93438 1.85552 2.12457 2.07665 2.08090 2.12457 2.07665 2.08090 2.11615 2.07855 2.08849 2.11615 2.07855 2.08849 2.08613 2.09680 2.10026 2.08612 2.09680 2.10026 -2.92875 1.23781 -1.00963 1.23781 -0.87881 -3.12625 -1.00963 -3.12625 0.90949 -1.39956 2.78696 0.78924 0.67351 -1.42315 2.86232 2.91734 0.82069 -1.17704 -1.39957 2.78695 0.78923 0.67350 -1.42316 2.86231 2.91734 0.82068 -1.17705 -0.29475 2.89678 1.77803 -1.31362 -2.47199 0.71954 -0.29474 2.89679 1.77804 -1.31361 -2.47198 0.71954 0.10631 -3.08534 -3.08534 0.00620 3.08956 -0.05115 -0.00336 3.13912 3.08957 -0.05114 -0.00336 3.13912 -0.00246 3.13981 3.13824 -0.00267 -0.00246 3.13981 3.13824 -0.00267 0.00535 -3.13693 -3.13693 0.00399</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">0.000329 0.000096 0.008587 0.002310</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">-6.479486e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 4 4 5 13 6 14 7 15 16 8 17 18 8 9 10 11 19 12 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.0705 2.0705 1.5316 1.5312 1.0997 1.5312 1.0997 1.523 1.1108 1.1041 1.523 1.1108 1.1041 1.4204 1.4172 1.4172 1.4098 1.0976 1.4098 1.0976 1.4151 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 5 13 5 13 13 3 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 7 10 10 11 19 19 12 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">105.7768 110.2891 101.9504 114.015 111.7353 112.1827 105.7767 110.2891 101.9503 114.0151 111.7354 112.1826 114.7132 106.204 109.5433 108.7584 110.7904 106.403 114.7133 106.2042 109.5432 108.7584 110.7903 106.4029 121.7301 118.98 119.2308 121.7303 118.9799 119.2308 121.245 119.0741 119.681 121.245 119.0741 119.681 119.5236 120.1335 120.3429 119.5236 120.1335 120.3429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 2 2 2 3 3 3 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 6 14 2 6 14 2 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-168.0229 70.6207 -57.8855 70.6207 -50.7357 -179.2419 -57.8854 -179.2418 52.252 -79.9587 159.8831 45.3507 38.8615 -81.2967 164.1709 167.1399 46.9817 -67.5507 -79.9599 159.8817 45.3494 38.8602 -81.2982 164.1695 167.1388 46.9804 -67.5519 -16.92 165.8963 101.813 -75.3707 -141.5748 41.2415 -16.9187 165.8975 101.8146 -75.3692 -141.5734 41.2428 5.988 -176.8351 -176.8352 0.3416 177.0703 -2.8752 -0.1849 179.8696 177.0705 -2.875 -0.1847 179.8697 -0.1364 179.9266 179.8088 -0.1282 -0.1365 179.9264 179.8087 -0.1283 0.2957 -179.7674 -179.7675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.208416"
                                 y3="-1.771693"
                                 z3="1.521877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.208929"
                                 y3="1.771518"
                                 z3="-1.521664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.040157"
                                 y3="-0.739801"
                                 z3="-0.180975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.040235"
                                 y3="0.739646"
                                 z3="0.18116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.789936"
                                 y3="-1.170473"
                                 z3="-0.935818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.789962"
                                 y3="1.170505"
                                 z3="0.935808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.485943"
                                 y3="-0.561508"
                                 z3="-0.422978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.485926"
                                 y3="0.561641"
                                 z3="0.422868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.707816"
                                 y3="-1.116654"
                                 z3="-0.83756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.707783"
                                 y3="1.116887"
                                 z3="0.837363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.916705"
                                 y3="-0.560287"
                                 z3="-0.418912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.916688"
                                 y3="0.560621"
                                 z3="0.418627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.95787"
                                 y3="-1.021986"
                                 z3="-0.749704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.957899"
                                 y3="1.021695"
                                 z3="0.750036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.904001"
                                 y3="-0.883214"
                                 z3="-2.010569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.707983"
                                 y3="-2.280188"
                                 z3="-0.943946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.903867"
                                 y3="0.883318"
                                 z3="2.010595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.708119"
                                 y3="2.28023"
                                 z3="0.943839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.714248"
                                 y3="-1.988053"
                                 z3="-1.490255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.714191"
                                 y3="1.988284"
                                 z3="1.49006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.858802"
                                 y3="-0.997546"
                                 z3="-0.744106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.858772"
                                 y3="0.997957"
                                 z3="0.743754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.91499999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.670919 0.000000 1.998203 2.851781 0.000000 2.851777 1.998206 1.523123 0.000000 2.900658 3.318444 1.522603 2.541543 0.000000 3.318436 2.900664 2.541547 1.522602 2.997192 0.000000 3.536464 3.729941 2.543921 2.905092 1.503898 2.544426 0.000000 3.729845 3.536559 2.905077 2.543934 2.544419 1.503899 1.406030 0.000000 4.618754 4.914308 3.823666 4.304826 2.500263 3.822934 1.404649 2.428656 0.000000 4.914170 4.618894 4.304806 3.823683 3.822929 2.500259 2.428654 1.404649 2.791787 0.000000 5.612578 5.738075 4.965815 5.159570 3.791926 4.309326 2.430766 2.806422 1.395071 2.419221 0.000000 5.737904 5.612749 5.159548 4.965836 4.309324 3.791924 2.806420 2.430766 2.419221 1.395071 1.399252 0.000000 2.506755 2.993409 1.115920 2.193606 2.180969 3.513943 3.489791 3.967686 4.667473 5.372325 5.901968 6.195165 0.000000 2.993406 2.506753 2.193604 1.115921 3.513939 2.180965 3.967687 3.489788 5.372327 4.667470 6.195166 5.901965 2.534926 0.000000 3.868988 2.998244 2.158433 2.954383 1.118310 3.593314 2.134452 3.152954 2.872635 4.351153 4.151560 4.752191 2.414004 3.932952 0.000000 2.930896 4.359234 2.174765 3.487142 1.112767 3.930328 2.156555 3.371882 2.683508 4.533112 4.046243 4.802608 2.585110 4.339830 1.768515 0.000000 2.998296 3.868971 2.954429 2.158427 3.593381 1.118310 3.152994 2.134450 4.351179 2.872585 4.752186 4.151522 3.932984 2.413960 4.392083 4.333065 0.000000 4.359254 2.930857 3.487136 2.174767 3.930287 1.112768 3.371861 2.156549 4.533094 2.683521 4.802601 4.046249 4.339827 2.585146 4.332929 4.935701 1.768516 0.000000 4.950459 5.433846 4.167482 4.932556 2.691983 4.704608 2.163988 3.416102 1.088755 3.880528 2.152253 3.403738 4.828083 5.992199 2.889052 2.500200 5.230224 5.478222 0.000000 5.433717 4.950590 4.932538 4.167497 4.704602 2.691977 3.416101 2.163988 3.880528 1.088755 3.403737 2.152252 5.992197 4.828080 5.230185 5.478245 2.888968 2.500235 4.969259 0.000000 6.522662 6.714884 5.931380 6.218729 4.655902 5.397552 3.416055 3.894764 2.156307 3.405694 1.088344 2.160419 6.816718 7.264792 4.929634 4.747698 5.814554 5.869390 2.477288 4.301864 0.000000 6.714701 6.522845 6.218705 5.931401 5.397549 4.655898 3.894762 3.416055 3.405693 2.156307 2.160418 1.088344 7.264791 6.816715 5.814560 5.869397 4.929580 4.747710 4.301864 2.477286 2.489128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4859919 0.4645098 0.2804554</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.91549 -9.90298 -9.90269 -9.90232 -9.90228 -0.82099 -0.78234 -0.75386 -0.71571 -0.71241 -0.66719 -0.66096 -0.59216 -0.56017 -0.55170 -0.48725 -0.47081 -0.44807 -0.43620 -0.41516 -0.40437 -0.40172 -0.37419 -0.36885 -0.36701 -0.35597 -0.33729 -0.31704 -0.31347 -0.29939 -0.29429 -0.25934 -0.24972 -0.24926 -0.24840 -0.22419 -0.21865</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.07516 -0.04098 -0.03863 -0.02469 0.02048 0.02693 0.04374 0.04789 0.05928 0.06149 0.09334 0.09862 0.09963 0.11307 0.12041 0.13378 0.14172 0.14401 0.15385 0.16043 0.17472 0.18527 0.19392 0.19569 0.20601 0.21386 0.23494 0.23606 0.24953 0.28754 0.29862 0.30276 0.31190 0.31991 0.32553 0.34098 0.35038 0.36041 0.36362 0.37550 0.37810 0.37828 0.39411 0.39908 0.40217 0.41340 0.42434 0.42476 0.42826 0.43918 0.44875 0.45557 0.46907 0.47603 0.49020 0.49572 0.49997 0.50508 0.54306 0.54697 0.59521 0.59989 0.61829 0.64581 0.67486 0.74564 0.75919 0.76866 0.82577 0.90356 0.93072 0.93812 0.95162 0.97845 0.98655 1.01441 1.05605 1.06843 1.10058 1.10679 1.16147 1.17240 1.21118 1.22314 1.30124 1.36339 1.38389 1.46930 6.21996 7.58711 22.30597 22.48610 22.55599 22.57937 22.58767 22.64987 22.66087 22.70576 22.71413 22.80672</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-9.97650 -9.97640 -9.91962 -9.91962 -9.91582 -9.91549 -9.90298 -9.90269 -9.90232 -9.90228 -0.82099 -0.78234 -0.75386 -0.71571 -0.71241 -0.66719 -0.66096 -0.59216 -0.56017 -0.55170 -0.48725 -0.47081 -0.44807 -0.43620 -0.41516 -0.40437 -0.40172 -0.37419 -0.36885 -0.36701 -0.35597 -0.33729 -0.31704 -0.31347 -0.29939 -0.29429 -0.25934 -0.24972 -0.24926 -0.24840 -0.22419 -0.21865 -0.07516 -0.04098 -0.03863 -0.02469 0.02048 0.02693 0.04374 0.04789 0.05928 0.06149 0.09334 0.09862 0.09963 0.11307 0.12041 0.13378 0.14172 0.14401 0.15385 0.16043 0.17472 0.18527 0.19392 0.19569 0.20601 0.21386 0.23494 0.23606 0.24953 0.28754 0.29862 0.30276 0.31190 0.31991 0.32553 0.34098 0.35038 0.36041 0.36362 0.37550 0.37810 0.37828 0.39411 0.39908 0.40217 0.41340 0.42434 0.42476 0.42826 0.43918 0.44875 0.45557 0.46907 0.47603 0.49020 0.49572 0.49997 0.50508 0.54306 0.54697 0.59521 0.59989 0.61829 0.64581 0.67486 0.74564 0.75919 0.76866 0.82577 0.90356 0.93072 0.93812 0.95162 0.97845 0.98655 1.01441 1.05605 1.06843 1.10058 1.10679 1.16147 1.17240 1.21118 1.22314 1.30124 1.36339 1.38389 1.46930 6.21996 7.58711 22.30597 22.48610 22.55599 22.57937 22.58767 22.64987 22.66087 22.70576 22.71413 22.80672</array>
                     <matrix cols="142"
                             dataType="xsd:double"
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0.12801 -0.01130 -0.00986 0.01995 -0.00754 -0.00084 -0.00487 0.01142 0.00230 0.00934 0.00055 0.03475 0.02657 0.00671 0.03256 0.01423 -0.15932 0.38346 0.10695 -0.12241 -0.68442 -0.03269 -0.21760 -0.65394 0.07696 -0.11151 0.13591 0.27541 -0.45596 0.23109 0.15308 -0.20470 -0.27017 0.60642 -0.57641 0.59853 0.07754 -0.22788 -0.35575 0.10275 0.32119 0.44195 0.31515 -0.54294 1.51237 -0.20173 0.53243 -2.27144 -1.00744 1.07332 0.59402 0.71420 0.24399 -0.12232 0.49724 0.09510 -0.04148 0.62076 -0.24721 -0.03043 0.04649 0.30671 0.22630 0.06474 0.35985 0.10031 0.09160 2.22236 1.25729 -0.13243 -2.42866 -1.19402 -0.46769 0.10663 0.73804 1.06362 -0.52204 0.57964 0.37927 1.01618 0.75809 0.42999 -0.24542 0.72634 -0.18289 -1.29502 0.74834 2.07134 -1.01984 -0.90474 2.30907 1.70380 -0.14744 -0.73198 -2.57951 0.14995 -0.04078 -0.06415 0.03777 -0.11577 0.05439 -0.05428 0.01654 -0.02901 -0.05089 -0.06707 0.01980</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.21373 0.76707 1.36244 1.23601 1.05956 0.54091 0.44280 0.27396 0.02948 0.02940 0.02338 1.21373 0.76707 1.36242 1.23602 1.05957 0.54091 0.44280 0.27397 0.02947 0.02940 0.02338 1.17452 0.81397 0.72084 0.77873 0.94584 0.82844 0.76842 0.23724 0.06795 0.19304 1.17452 0.81397 0.72084 0.77873 0.94583 0.82844 0.76843 0.23722 0.06794 0.19307 1.17422 0.81413 0.72109 0.65564 0.86070 0.92666 0.90633 0.04991 0.23557 0.17353 1.17422 0.81413 0.72109 0.65564 0.86069 0.92665 0.90634 0.04989 0.23557 0.17355 1.17433 0.81385 0.75389 0.39432 0.91262 0.86553 0.83012 -0.08983 -0.02668 0.04562 1.17433 0.81385 0.75389 0.39432 0.91262 0.86553 0.83012 -0.08982 -0.02668 0.04563 1.17434 0.81402 0.75244 0.53519 0.92578 0.87949 0.82982 0.01739 0.22027 0.23348 1.17434 0.81402 0.75244 0.53519 0.92578 0.87949 0.82982 0.01738 0.22026 0.23348 1.17438 0.81413 0.75464 0.51710 0.93976 0.86565 0.81944 0.11460 0.09022 0.15972 1.17438 0.81413 0.75464 0.51710 0.93976 0.86565 0.81944 0.11460 0.09023 0.15972 0.50595 0.15824 0.50595 0.15824 0.50276 0.23401 0.50644 0.23165 0.50276 0.23401 0.50644 0.23165 0.52020 0.24185 0.52020 0.24185 0.51968 0.24810 0.51968 0.24810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7942 0.0001 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7942</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.3923 -90.2277 -89.7120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0008 -0.0006 9.1907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7184 -1.1170 -0.6014 0.0008 -0.0006 9.1907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">157.3410 -0.0001 -0.0025 53.7305 -0.0019 -0.0012 41.9091 -0.0007 -0.0013 -2.0836</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2166.8108 -1017.2160 -696.6129 0.0121 0.0030 -0.0067 148.2058 0.0223 119.1519 -563.6540 -508.8263 -266.0105 89.6497 0.0123 -0.0100</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="-2.266143"
                                 y3="-1.812057"
                                 z3="1.552214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.26652"
                                 y3="1.811886"
                                 z3="-1.552018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.058426"
                                 y3="-0.737737"
                                 z3="-0.205512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.058485"
                                 y3="0.737592"
                                 z3="0.205687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.794677"
                                 y3="-1.177058"
                                 z3="-0.9501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.794702"
                                 y3="1.177057"
                                 z3="0.950134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.498908"
                                 y3="-0.571956"
                                 z3="-0.420953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.498891"
                                 y3="0.572078"
                                 z3="0.420864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.735661"
                                 y3="-1.131503"
                                 z3="-0.828212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735627"
                                 y3="1.131749"
                                 z3="0.828006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.962392"
                                 y3="-0.571737"
                                 z3="-0.416708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.962375"
                                 y3="0.572106"
                                 z3="0.416383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.975578"
                                 y3="-1.009304"
                                 z3="-0.748099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.975606"
                                 y3="1.009058"
                                 z3="0.748376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.931287"
                                 y3="-0.860648"
                                 z3="-2.006095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.736298"
                                 y3="-2.279525"
                                 z3="-0.960026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.931167"
                                 y3="0.860657"
                                 z3="2.00615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.736435"
                                 y3="2.27953"
                                 z3="0.960029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.732666"
                                 y3="-2.016867"
                                 z3="-1.476992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.732605"
                                 y3="2.017112"
                                 z3="1.476787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.907865"
                                 y3="-1.019872"
                                 z3="-0.741447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.907834"
                                 y3="1.020337"
                                 z3="0.741031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.91499999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.771710 0.000000 2.070486 2.890840 0.000000 2.890842 2.070486 1.531561 0.000000 2.971534 3.385618 1.531168 2.568840 0.000000 3.385622 2.971535 2.568842 1.531169 3.025350 0.000000 3.616179 3.822251 2.571742 2.940724 1.522993 2.571449 0.000000 3.822233 3.616197 2.940720 2.571745 2.571447 1.522993 1.420377 0.000000 4.705743 5.020447 3.864959 4.354080 2.533682 3.859365 1.417219 2.447852 0.000000 5.020422 4.705771 4.354076 3.864962 3.859364 2.533680 2.447852 1.417220 2.804526 0.000000 5.722991 5.857654 5.027999 5.225986 3.842719 4.363747 2.463488 2.842301 1.409802 2.440518 0.000000 5.857623 5.723023 5.225982 5.028003 4.363747 3.842718 2.842302 2.463488 2.440518 1.409802 1.415068 0.000000 2.537548 3.017973 1.099689 2.191441 2.196650 3.524257 3.517151 3.992390 4.713504 5.409590 5.963285 6.254291 0.000000 3.017977 2.537548 2.191441 1.099689 3.524256 2.196650 3.992391 3.517151 5.409591 4.713503 6.254291 5.963285 2.512613 0.000000 3.917727 3.021832 2.127827 2.952444 1.110812 3.593074 2.154409 3.160418 2.928034 4.371979 4.215491 4.804351 2.404948 3.906680 0.000000 2.978305 4.408137 2.166662 3.494290 1.104057 3.949693 2.175345 3.400616 2.728719 4.576490 4.109993 4.868930 2.583166 4.329887 1.773554 0.000000 3.021857 3.917724 2.952461 2.127830 3.593094 1.110811 3.160431 2.154409 4.371988 2.928021 4.804352 4.215482 3.906694 2.404943 4.365891 4.323993 0.000000 4.408148 2.978294 3.494288 2.166662 3.949682 1.104057 3.400611 2.175344 4.576485 2.728722 4.868927 4.109993 4.329884 2.583173 4.323954 4.946877 1.773553 0.000000 5.020807 5.537008 4.198239 4.979084 2.714840 4.741274 2.173740 3.438996 1.097631 3.902154 2.173668 3.435089 4.869705 6.022982 2.951854 2.536143 5.244848 5.522188 0.000000 5.536985 5.020834 4.979080 4.198242 4.741272 2.714837 3.438997 2.173740 3.902154 1.097631 3.435089 2.173668 6.022981 4.869703 5.244835 5.522194 2.951829 2.536151 4.999780 0.000000 6.633763 6.840972 5.996954 6.291509 4.709792 5.459128 3.453163 3.937814 2.176800 3.436753 1.095536 2.183785 6.883454 7.329278 5.004206 4.816923 5.873833 5.945637 2.503301 4.344605 0.000000 6.840940 6.633797 6.291504 5.996958 5.459128 4.709791 3.937814 3.453163 3.436753 2.176800 2.183785 1.095536 7.329277 6.883453 5.873832 5.945640 5.004193 4.816925 4.344605 2.503301 2.521943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4680839 0.4482302 0.2692214</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= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4095 NPrTT= 19953 LenC2= 4008 LenP2D= 14326.</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= 142 RedAO= T EigKep= 6.87D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22.</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">-413.123850017104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.177121383349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053271366245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.285449298625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108327915276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.289346744628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003897446003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294374800716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005028056089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294669463234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294662518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294693995898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024532664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294694661456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294694714676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294694720670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294694721013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.294694721041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-413.294694721</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.937425703156e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.198435231687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.663765159155e+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=53089603.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80790 IEndB=       80790 NGot=   939524096 MDV=   887896526</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896526 LenY=   887875921</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.12453187e-01 2.77778409e-05 -1.45890958e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">35 35 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002364083 -0.008565072 0.014155915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367162 0.008563760 -0.014155387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011382743 -0.001822904 -0.019962189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011381408 0.001822094 0.019963038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083680 -0.009646177 -0.011506396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082183 0.009647494 0.011506330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001161538 -0.003578874 -0.000596317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162144 0.003578296 0.000595911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738603 -0.002316957 -0.001664682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738850 0.002316842 0.001664187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008928411 -0.005115706 -0.004169929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008928287 0.005116366 0.004169162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006604455 0.003265250 0.005542334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006604202 -0.003263952 -0.005543678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810305 0.000191523 0.004924814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001991703 0.004497769 0.001134558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810182 -0.000191981 -0.004924570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992138 -0.004498580 -0.001133294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896965 -0.004545430 -0.003262833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897161 0.004545704 0.003263220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004420254 -0.001987777 -0.001473138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004420333 0.001988312 0.001472945</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019963038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006473935</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">-413.299690611565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299781913493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091301928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299775380136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006533357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299784988974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009608838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785172653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785183518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785186536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785186724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785186743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299785186747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-413.299785187</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">3.933650457092e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.183229026760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.589668845174e+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=53089603.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80790 IEndB=       80790 NGot=   939524096 MDV=   887896526</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896526 LenY=   887875921</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=  10153 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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-9.982123 -9.982026 -9.923686 -9.923678 -9.922289 -9.922007 -9.909118 -9.908830 -9.908155 -9.908147 -0.812751 -0.775946 -0.743654 -0.712690 -0.710279 -0.669223 -0.661393 -0.594727 -0.560644 -0.549792 -0.490811 -0.469411 -0.447953 -0.435001 -0.412473 -0.405348 -0.402185 -0.371642 -0.369680 -0.366491 -0.357566 -0.339089 -0.312513 -0.311257 -0.299185 -0.298326 -0.257704 -0.250201 -0.249669 -0.248555 -0.225063 -0.220308 -0.093113 -0.048635 -0.044256 -0.032229 0.021558 0.027429 0.043582 0.047731 0.058368 0.059845 0.088709 0.093719 0.096174 0.111411 0.116065 0.131023 0.137866 0.139268 0.151539 0.161491 0.171264 0.182468 0.193232 0.196405 0.201140 0.211081 0.231995 0.234143 0.244853 0.285060 0.296186 0.301355 0.309251 0.315053 0.316324 0.338077 0.344008 0.348050 0.359328 0.366996 0.372993 0.373415 0.383731 0.394072 0.399790 0.407921 0.417227 0.419800 0.425615 0.440130 0.450763 0.451260 0.469141 0.470690 0.490245 0.490953 0.497533 0.502837 0.535280 0.545072 0.583586 0.585796 0.612387 0.624365 0.667311 0.734796 0.753734 0.762749 0.806005 0.904712 0.928852 0.937906 0.943063 0.970547 0.981886 1.015376 1.054130 1.071506 1.101381 1.108086 1.160773 1.167545 1.207116 1.212713 1.293732 1.357303 1.374139 1.459350 6.004953 7.274046 22.302585 22.480330 22.550534 22.569621 22.580103 22.641512 22.653028 22.692976 22.698998 22.786804</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">15.959961 15.958744 15.955308 15.956301 15.954853 15.954517 15.955681 15.955677 15.953721 15.955836 1.220298 1.334562 0.748971 1.159239 1.309497 1.318514 1.537048 1.436091 1.441213 1.370322 1.441364 1.002289 1.128698 0.900423 1.058545 1.291668 1.208543 1.170589 1.360092 1.156458 1.109500 1.296764 1.002365 0.974730 1.357055 1.461995 0.709487 0.762837 0.759486 0.752584 1.151947 1.188754 1.297173 1.383715 1.346006 1.390933 0.361386 0.361478 0.245660 0.405223 0.517513 0.266481 1.267468 1.359062 1.236979 1.164402 1.141005 1.129337 1.099806 1.310716 1.076758 1.234925 1.394406 1.339928 0.912274 1.065073 1.425827 1.238940 1.362601 1.270759 1.356034 1.283983 1.266978 1.156216 1.415956 1.924532 1.405681 1.594782 2.011073 1.795163 1.454083 2.088322 1.283013 1.594960 1.904802 1.427842 1.278177 2.061075 1.726753 1.679719 1.725784 1.686876 1.415048 1.838611 1.312562 1.868873 1.713545 1.611929 1.887591 1.402675 1.822047 1.550270 2.310803 1.668388 2.198615 3.422201 2.204061 2.334470 2.442782 2.361221 1.877065 3.013093 2.881839 2.974420 2.947345 3.108285 3.000331 3.173907 3.021158 2.619569 2.731526 2.613672 2.582640 2.707211 2.976519 2.724819 2.717920 2.857182 2.733058 2.895355 3.030092 3.341940 57.409770 57.413471 57.407076 57.398717 57.400619 57.385607 57.395639 57.391942 57.392844 57.384401</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.933650457092D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT546.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T19:44:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.021265 0.021261 -0.528988 -0.528986 -0.517772 -0.517762 0.326217 0.326207 -0.382220 -0.382208 -0.249625 -0.249628 0.335812 0.335813 0.263226 0.261910 0.263225 0.261911 0.237948 0.237948 0.232223 0.232223</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.92201 -9.90912 -9.90883 -9.90815 -9.90815 -0.81275 -0.77595 -0.74365 -0.71269 -0.71028 -0.66922 -0.66139 -0.59473 -0.56064 -0.54979 -0.49081 -0.46941 -0.44795 -0.43500 -0.41247 -0.40535 -0.40218 -0.37164 -0.36968 -0.36649 -0.35757 -0.33909 -0.31251 -0.31126 -0.29918 -0.29833 -0.25770 -0.25020 -0.24967 -0.24855 -0.22506 -0.22031</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.09311 -0.04864 -0.04426 -0.03223 0.02156 0.02743 0.04358 0.04773 0.05837 0.05984 0.08871 0.09372 0.09617 0.11141 0.11607 0.13102 0.13787 0.13927 0.15154 0.16149 0.17126 0.18247 0.19323 0.19641 0.20114 0.21108 0.23200 0.23414 0.24485 0.28506 0.29619 0.30135 0.30925 0.31505 0.31632 0.33808 0.34401 0.34805 0.35933 0.36700 0.37299 0.37341 0.38373 0.39407 0.39979 0.40792 0.41723 0.41980 0.42561 0.44013 0.45076 0.45126 0.46914 0.47069 0.49024 0.49095 0.49753 0.50284 0.53528 0.54507 0.58359 0.58580 0.61239 0.62436 0.66731 0.73480 0.75373 0.76275 0.80601 0.90471 0.92885 0.93791 0.94306 0.97055 0.98189 1.01538 1.05413 1.07151 1.10138 1.10809 1.16077 1.16755 1.20712 1.21271 1.29373 1.35730 1.37414 1.45935 6.00495 7.27405 22.30258 22.48033 22.55053 22.56962 22.58010 22.64151 22.65303 22.69298 22.69900 22.78680</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.015978 -0.015978 -0.490322 -0.490322 -0.511809 -0.511807 0.316930 0.316927 -0.375138 -0.375135 -0.246226 -0.246227 0.334795 0.334795 0.262897 0.263153 0.262897 0.263153 0.232275 0.232275 0.229422 0.229422</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.76823887e-01 2.62024908e-05 -1.97715830e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9578 0.0001 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9578</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4562 -90.8113 -90.2925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0007 -0.0007 9.9000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0638 -1.2913 -0.7725 0.0007 -0.0007 9.9000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">164.2835 -0.0004 -0.0019 56.5292 -0.0009 -0.0019 43.2147 -0.0008 -0.0010 -3.1647</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2246.1264 -1053.1122 -718.3145 -0.0015 0.0125 -0.0198 161.1752 0.0322 129.8908 -586.4081 -528.2174 -275.8494 97.3332 0.0154 -0.0140</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">-413.2997852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.479E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.523E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5343978,-0.9600806,-0.5743171,0.0005356,-0.0005061,7.3604245</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10Br2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3768239 0.0000262 -0.0000198</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="-2.26614301"
                        y3="-1.81205658"
                        z3="1.55221434">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035608 -0.000263637 0.000187932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000035570 0.000263588 -0.000187906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000376313 0.000896514 -0.000377316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000376489 -0.000896382 0.000377312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000435183 0.000105089 0.000617298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000435221 -0.000105055 -0.000617487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015448 0.000175166 0.000039325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015670 -0.000174954 -0.000039118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029006 -0.000168604 -0.000134737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029012 0.000168607 0.000134586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000066341 0.000160162 0.000070445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000066361 -0.000160176 -0.000070441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000166794 -0.000195381 0.000019608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000166824 0.000195375 -0.000019598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000134906 -0.000183898 -0.000140757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023931 -0.000108208 -0.000182261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000134736 0.000183705 0.000140733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023872 0.000108141 0.000182393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000061822 0.000101448 0.000098278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000061811 -0.000101462 -0.000098308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022455 0.000015637 0.000053066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000022457 -0.000015674 -0.000053045</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.2665197"
                        y3="1.81188571"
                        z3="-1.552018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0584262"
                        y3="-0.73773684"
                        z3="-0.20551193"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05848539"
                        y3="0.73759217"
                        z3="0.20568717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79467699"
                        y3="-1.17705763"
                        z3="-0.95010006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.79470195"
                        y3="1.17705652"
                        z3="0.95013367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4989081"
                        y3="-0.5719558"
                        z3="-0.42095301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49889122"
                        y3="0.57207839"
                        z3="0.4208638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.73566102"
                        y3="-1.13150346"
                        z3="-0.82821176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73562718"
                        y3="1.13174892"
                        z3="0.82800566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96239211"
                        y3="-0.57173709"
                        z3="-0.41670786"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96237484"
                        y3="0.57210628"
                        z3="0.4163831"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.97557765"
                        y3="-1.00930393"
                        z3="-0.74809916"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.97560634"
                        y3="1.0090584"
                        z3="0.74837616"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.93128741"
                        y3="-0.86064774"
                        z3="-2.00609503"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73629782"
                        y3="-2.27952495"
                        z3="-0.96002566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.93116671"
                        y3="0.86065724"
                        z3="2.00615015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.73643498"
                        y3="2.27953032"
                        z3="0.9600295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.73266557"
                        y3="-2.01686742"
                        z3="-1.47699187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73260517"
                        y3="2.01711189"
                        z3="1.47678714"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.90786501"
                        y3="-1.01987202"
                        z3="-0.74144749"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.90783394"
                        y3="1.02033664"
                        z3="0.74103112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.91499999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10Br2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.26614"
                        y3="-1.81206"
                        z3="1.55221"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.26652"
                        y3="1.81189"
                        z3="-1.55202"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.05843"
                        y3="-0.73774"
                        z3="-0.20551"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05849"
                        y3="0.73759"
                        z3="0.20569"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79468"
                        y3="-1.17706"
                        z3="-0.9501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7947"
                        y3="1.17706"
                        z3="0.95013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.49891"
                        y3="-0.57196"
                        z3="-0.42095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49889"
                        y3="0.57208"
                        z3="0.42086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.73566"
                        y3="-1.1315"
                        z3="-0.82821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73563"
                        y3="1.13175"
                        z3="0.82801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96239"
                        y3="-0.57174"
                        z3="-0.41671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96238"
                        y3="0.57211"
                        z3="0.41638"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.97558"
                        y3="-1.0093"
                        z3="-0.7481"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.97561"
                        y3="1.00906"
                        z3="0.74838"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.93129"
                        y3="-0.86065"
                        z3="-2.0061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7363"
                        y3="-2.27953"
                        z3="-0.96003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.93117"
                        y3="0.86066"
                        z3="2.00615"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.73644"
                        y3="2.27953"
                        z3="0.96003"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.73267"
                        y3="-2.01687"
                        z3="-1.47699"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73261"
                        y3="2.01711"
                        z3="1.47679"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.90787"
                        y3="-1.01987"
                        z3="-0.74145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.90783"
                        y3="1.02034"
                        z3="0.74103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H10Br2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.91499999999985</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/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7254.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=000246592-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">000246592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001097 0.000261 0.012129 0.004454</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">-8.758160e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">617.5973072355</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-2.266143"
                                 y3="-1.812057"
                                 z3="1.552214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.26652"
                                 y3="1.811886"
                                 z3="-1.552018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.058426"
                                 y3="-0.737737"
                                 z3="-0.205512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.058485"
                                 y3="0.737592"
                                 z3="0.205687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.794677"
                                 y3="-1.177058"
                                 z3="-0.9501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.794702"
                                 y3="1.177057"
                                 z3="0.950134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.498908"
                                 y3="-0.571956"
                                 z3="-0.420953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.498891"
                                 y3="0.572078"
                                 z3="0.420864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.735661"
                                 y3="-1.131503"
                                 z3="-0.828212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735627"
                                 y3="1.131749"
                                 z3="0.828006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.962392"
                                 y3="-0.571737"
                                 z3="-0.416708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.962375"
                                 y3="0.572106"
                                 z3="0.416383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.975578"
                                 y3="-1.009304"
                                 z3="-0.748099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.975606"
                                 y3="1.009058"
                                 z3="0.748376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.931287"
                                 y3="-0.860648"
                                 z3="-2.006095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.736298"
                                 y3="-2.279525"
                                 z3="-0.960026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.931167"
                                 y3="0.860657"
                                 z3="2.00615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.736435"
                                 y3="2.27953"
                                 z3="0.960029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.732666"
                                 y3="-2.016867"
                                 z3="-1.476992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.732605"
                                 y3="2.017112"
                                 z3="1.476787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.907865"
                                 y3="-1.019872"
                                 z3="-0.741447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.907834"
                                 y3="1.020337"
                                 z3="0.741031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.91499999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.771710 0.000000 2.070486 2.890841 0.000000 2.890842 2.070486 1.531561 0.000000 2.971533 3.385619 1.531168 2.568840 0.000000 3.385623 2.971535 2.568843 1.531169 3.025351 0.000000 3.616178 3.822251 2.571742 2.940723 1.522993 2.571450 0.000000 3.822233 3.616198 2.940720 2.571744 2.571447 1.522993 1.420377 0.000000 4.705743 5.020447 3.864958 4.354079 2.533682 3.859365 1.417219 2.447852 0.000000 5.020422 4.705771 4.354076 3.864961 3.859364 2.533680 2.447853 1.417220 2.804526 0.000000 5.722991 5.857654 5.027999 5.225985 3.842719 4.363748 2.463488 2.842301 1.409802 2.440518 0.000000 5.857623 5.723024 5.225982 5.028003 4.363747 3.842718 2.842302 2.463488 2.440518 1.409803 1.415068 0.000000 2.537548 3.017973 1.099690 2.191441 2.196651 3.524257 3.517151 3.992390 4.713504 5.409590 5.963285 6.254291 0.000000 3.017977 2.537548 2.191441 1.099689 3.524255 2.196650 3.992391 3.517150 5.409590 4.713503 6.254291 5.963285 2.512613 0.000000 3.917727 3.021832 2.127827 2.952444 1.110812 3.593075 2.154408 3.160418 2.928034 4.371979 4.215490 4.804351 2.404949 3.906680 0.000000 2.978305 4.408138 2.166662 3.494290 1.104056 3.949694 2.175345 3.400616 2.728720 4.576490 4.109993 4.868930 2.583167 4.329886 1.773554 0.000000 3.021857 3.917724 2.952461 2.127829 3.593094 1.110811 3.160431 2.154408 4.371988 2.928021 4.804352 4.215482 3.906694 2.404943 4.365891 4.323993 0.000000 4.408149 2.978293 3.494288 2.166661 3.949682 1.104056 3.400611 2.175344 4.576485 2.728722 4.868927 4.109993 4.329884 2.583173 4.323954 4.946877 1.773553 0.000000 5.020808 5.537009 4.198239 4.979084 2.714840 4.741274 2.173740 3.438996 1.097631 3.902154 2.173667 3.435089 4.869705 6.022982 2.951853 2.536144 5.244848 5.522188 0.000000 5.536986 5.020834 4.979080 4.198241 4.741272 2.714836 3.438997 2.173740 3.902154 1.097631 3.435089 2.173668 6.022981 4.869703 5.244835 5.522194 2.951829 2.536151 4.999780 0.000000 6.633763 6.840973 5.996954 6.291508 4.709792 5.459128 3.453163 3.937814 2.176800 3.436753 1.095536 2.183785 6.883454 7.329277 5.004206 4.816924 5.873833 5.945637 2.503301 4.344605 0.000000 6.840940 6.633798 6.291504 5.996958 5.459128 4.709791 3.937814 3.453163 3.436753 2.176801 2.183786 1.095536 7.329278 6.883453 5.873832 5.945641 5.004194 4.816925 4.344605 2.503302 2.521942 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10Br2</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="-1.34822"
                                 y3="2.379562"
                                 z3="-0.17376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.348397"
                                 y3="-2.379477"
                                 z3="0.173758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.140417"
                                 y3="0.471701"
                                 z3="0.603282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.140448"
                                 y3="-0.471632"
                                 z3="-0.603285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.123343"
                                 y3="0.383409"
                                 z3="1.463276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.123324"
                                 y3="-0.383435"
                                 z3="-1.463274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.416928"
                                 y3="0.210515"
                                 z3="0.678259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.416917"
                                 y3="-0.210606"
                                 z3="-0.678254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.653679"
                                 y3="0.419191"
                                 z3="1.338117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.653655"
                                 y3="-0.41935"
                                 z3="-1.338115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.880412"
                                 y3="0.21296"
                                 z3="0.67469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.880401"
                                 y3="-0.213187"
                                 z3="-0.674686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.057559"
                                 y3="0.368196"
                                 z3="1.201156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.057579"
                                 y3="-0.368061"
                                 z3="-1.201165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.013224"
                                 y3="-0.497996"
                                 z3="2.125377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.181692"
                                 y3="1.264814"
                                 z3="2.12559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.013184"
                                 y3="0.497963"
                                 z3="-2.125396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.181621"
                                 y3="-1.264859"
                                 z3="-2.125568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.65068"
                                 y3="0.746697"
                                 z3="2.385745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.650637"
                                 y3="-0.746855"
                                 z3="-2.385743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.825883"
                                 y3="0.380933"
                                 z3="1.202013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.825862"
                                 y3="-0.381213"
                                 z3="-1.20201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H10Br2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.91499999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4680839 0.4482302 0.2692214</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= 4095 NPrTT= 19953 LenC2= 4008 LenP2D= 14326.</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= 142 RedAO= T EigKep= 6.87D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22.</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">-413.143147246286</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.191984617263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048837370977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.290464640677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098480023415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.293793312590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003328671913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299509470862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005716158272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299750203033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240732171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776040445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025837411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776818094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000777649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776887259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776894965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776895468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-413.299776895491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-413.299776895</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.933647181658e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.183228202277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.589663999806e+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=53089835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81022 IEndB=       81022 NGot=   939524096 MDV=   887896294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896294 LenY=   887875689</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=  10153 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523730 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=53015505.</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= 10153 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 0 Test12= 6.09D-15 1.45D-09 XBig12= 2.39D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 68 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.09D-15 1.45D-09 XBig12= 5.65D+01 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.09D-15 1.45D-09 XBig12= 3.78D-01 9.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.09D-15 1.45D-09 XBig12= 1.16D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.09D-15 1.45D-09 XBig12= 2.15D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.09D-15 1.45D-09 XBig12= 1.85D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.09D-15 1.45D-09 XBig12= 8.81D-16 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 with 69 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 134.25 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">144.582 0.008 140.885 -0.001 -1.138 117.285</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.864 0.002 260.939 -0.001 -10.493 233.456</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">PT954.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T19:48:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.98213 -9.98203 -9.92370 -9.92369 -9.92230 -9.92202 -9.90913 -9.90884 -9.90817 -9.90816 -0.81276 -0.77595 -0.74366 -0.71270 -0.71028 -0.66923 -0.66140 -0.59473 -0.56065 -0.54980 -0.49082 -0.46942 -0.44796 -0.43501 -0.41248 -0.40535 -0.40219 -0.37165 -0.36969 -0.36650 -0.35757 -0.33909 -0.31253 -0.31126 -0.29919 -0.29833 -0.25771 -0.25019 -0.24966 -0.24856 -0.22507 -0.22031</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.09312 -0.04864 -0.04427 -0.03223 0.02156 0.02741 0.04357 0.04773 0.05836 0.05981 0.08869 0.09371 0.09617 0.11141 0.11604 0.13101 0.13786 0.13926 0.15153 0.16147 0.17126 0.18246 0.19322 0.19639 0.20113 0.21107 0.23198 0.23413 0.24484 0.28498 0.29616 0.30133 0.30920 0.31503 0.31630 0.33806 0.34397 0.34803 0.35931 0.36698 0.37292 0.37339 0.38374 0.39403 0.39974 0.40786 0.41720 0.41980 0.42555 0.44008 0.45076 0.45124 0.46902 0.47066 0.49023 0.49091 0.49753 0.50282 0.53527 0.54513 0.58360 0.58588 0.61232 0.62436 0.66727 0.73484 0.75367 0.76272 0.80603 0.90470 0.92882 0.93790 0.94304 0.97054 0.98186 1.01537 1.05415 1.07150 1.10133 1.10807 1.16076 1.16757 1.20710 1.21269 1.29371 1.35731 1.37413 1.45933 6.00499 7.27407 22.30257 22.48033 22.55052 22.56962 22.58010 22.64150 22.65302 22.69296 22.69899 22.78679</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.016063 -0.016064 -0.490086 -0.490085 -0.511993 -0.511992 0.316873 0.316869 -0.375167 -0.375164 -0.246210 -0.246211 0.334767 0.334767 0.262951 0.263210 0.262951 0.263211 0.232291 0.232291 0.229427 0.229427</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br Br C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.016063 -0.016064 -0.155319 -0.155318 0.014167 0.014170 0.316873 0.316869 -0.142876 -0.142873 -0.016782 -0.016783</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.76853066e-01 -1.69052724e-05 -2.81380770e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44582016e+02 7.69223753e-03 1.40884908e+02 -1.16098604e-03 -1.13791062e+00 1.17285279e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.0707 -7.3353 -0.0005 -0.0005 -0.0004 1.3826 35.9552 73.4137 109.7744</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">35.9034 73.4102 109.7721 145.5406 174.8970 207.1811 281.4538 301.5724 355.3303 430.6693 465.8444 487.0435 499.2199 500.0633 564.5506 610.4715 712.1333 722.9410 744.2684 756.4149 850.4268 864.1087 872.0878 929.0703 957.0159 966.5372 989.6819 995.1567 1039.1840 1108.8880 1129.0508 1151.4069 1155.6454 1176.3627 1203.5769 1209.6124 1210.2140 1232.4888 1264.1817 1266.7892 1344.2527 1351.5274 1361.1446 1386.8155 1435.0678 1436.2503 1445.1248 1494.4122 1596.8648 1618.6658 2961.9932 2962.5297 3052.6707 3053.0899 3099.2395 3109.8607 3112.5167 3116.3606 3138.7381 3161.0341</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">8.4175 7.5303 5.1215 5.8397 22.9558 5.8467 2.3130 2.0888 3.7611 2.5689 4.3295 5.7905 3.5637 5.4263 4.5258 4.2325 3.6446 4.1172 1.8849 2.0943 3.2997 2.0755 1.6827 1.8969 2.1390 1.6222 1.3385 2.2845 2.4276 1.8538 1.5350 1.1174 1.0893 1.0613 2.1312 1.1035 1.4667 1.4302 1.4610 2.7599 1.5524 1.4240 1.8822 4.7743 1.1211 1.1027 2.2501 2.5209 6.7883 6.4566 1.0675 1.0673 1.0917 1.0918 1.0868 1.0898 1.0869 1.0895 1.0925 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0064 0.0239 0.0364 0.0729 0.4137 0.1479 0.1080 0.1119 0.2798 0.2807 0.5536 0.8093 0.5233 0.7995 0.8499 0.9293 1.0890 1.2678 0.6152 0.7060 1.4061 0.9131 0.7540 0.9647 1.1543 0.8929 0.7724 1.3330 1.5446 1.3430 1.1529 0.8728 0.8571 0.8653 1.8189 0.9513 1.2656 1.2800 1.3757 2.6094 1.6528 1.5325 2.0546 5.4100 1.3603 1.3402 2.7686 3.3170 10.1988 9.9670 5.5180 5.5192 5.9938 5.9960 6.1507 6.2100 6.2041 6.2344 6.3416 6.4787</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0408 1.2661 0.2283 2.9112 0.3005 0.5123 0.1817 9.7646 1.3135 1.6875 2.3557 34.1332 1.6693 64.1766 2.9535 8.1920 1.5816 0.1251 26.7809 21.4983 29.3170 0.0292 0.1313 23.8098 0.9898 27.3887 0.0122 5.7176 3.3196 14.1656 5.5264 19.5499 0.2896 0.0065 0.2853 22.6453 5.6267 14.3142 4.8347 0.0427 0.5519 3.5995 0.3700 0.5098 26.5701 0.0056 15.5304 21.8399 2.3428 0.1864 4.8989 14.7966 14.3415 0.1004 1.7033 9.3212 15.2977 2.4479 25.2487 30.2157</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">35 35 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                        inline="InChI=1S/C10H10Br2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22BrBrCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
