<?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">000233481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.61461"
                        y3="2.09394"
                        z3="-0.93109"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.61964"
                        y3="-1.37115"
                        z3="-1.52538"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.80129"
                        y3="1.69262"
                        z3="1.01946"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.57811"
                        y3="1.91685"
                        z3="-0.47733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80971"
                        y3="0.33329"
                        z3="0.55494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.89173"
                        y3="0.82392"
                        z3="-0.06875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.97695"
                        y3="0.44084"
                        z3="-0.20489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98725"
                        y3="-0.49932"
                        z3="-0.50623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41412"
                        y3="-0.91997"
                        z3="1.04597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.93349"
                        y3="1.37986"
                        z3="0.68815"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.75427"
                        y3="-0.69391"
                        z3="-0.4711"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11928"
                        y3="-1.2662"
                        z3="-0.20237"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.18852"
                        y3="-2.05299"
                        z3="0.7858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.06412"
                        y3="0.61873"
                        z3="0.99425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.35731"
                        y3="-1.93837"
                        z3="0.02588"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.15623"
                        y3="-0.70364"
                        z3="0.54732"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.49651"
                        y3="-1.01529"
                        z3="1.63238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8642"
                        y3="2.41245"
                        z3="1.04127"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.66685"
                        y3="-0.61465"
                        z3="-1.06492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.20006"
                        y3="-2.29876"
                        z3="-0.54754"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.87807"
                        y3="-3.02422"
                        z3="1.16901"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.87223"
                        y3="1.05515"
                        z3="1.58062"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.96255"
                        y3="-2.82107"
                        z3="-0.18211"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.03812"
                        y3="-1.30002"
                        z3="0.78297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C12H8Br2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.0663999999998</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/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/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-25022.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=000233481.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">000233481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 79 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 4 5 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9149 1.9155 2.0478 1.7551 1.757 1.3969 1.403 1.397 1.4026 1.401 1.4007 1.3968 1.0931 1.3969 1.0935 1.3976 1.0917 1.3978 1.0917 1.3988 1.0893 1.3989 1.0897 1.0903 1.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 3 3 3 7 4 4 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">106.1635 105.3986 124.3624 115.9263 119.6543 124.5777 115.7374 119.5817 123.4359 116.2582 120.3057 123.2936 116.3122 120.3936 120.2039 120.1546 119.6413 120.2286 120.0989 119.6725 119.7397 120.5559 119.7043 119.7072 120.6003 119.6924 119.8647 119.9801 120.1539 119.8907 119.9965 120.1128 120.2299 119.6955 120.0746 120.1963 119.7221 120.0816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">6 7 9 8 10 1 11 1 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-86.0013 -89.9797 92.7862 91.4829 -92.2415 3.0164 -176.8099 -179.8461 0.3276 176.8651 -3.2837 -0.5077 179.3435 -4.6656 175.6261 179.1923 -0.5159 -175.9921 3.9817 0.4821 -179.5441 -179.8984 0.1983 -0.06 -179.9633 -179.4948 0.6337 0.2331 -179.6383 0.4189 -179.9862 -179.433 0.1618 -0.1658 179.8615 179.8603 -0.1124 -0.0304 -179.9731 179.8736 -0.0691 0.0871 -179.9262 179.9597 -0.0536 -0.149 179.7934 -179.7432 0.1993 -0.1201 179.8933 179.8527 -0.134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7021 NPrTT= 33739 LenC2= 6401 LenP2D= 20472.</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= 194 RedAO= T EigKep= 7.77D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 10 out of a maximum of 126</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="66">0.00789 0.00909 0.01621 0.01918 0.02001 0.02067 0.02076 0.02090 0.02093 0.02096 0.02100 0.02106 0.02111 0.02111 0.02112 0.02115 0.02119 0.02134 0.02214 0.02303 0.02829 0.09702 0.15655 0.15982 0.16000 0.16000 0.16001 0.16002 0.16014 0.16025 0.16892 0.17539 0.17940 0.21509 0.22005 0.22023 0.22511 0.23062 0.24490 0.24836 0.24965 0.25032 0.25628 0.26531 0.28287 0.29928 0.34414 0.34468 0.34620 0.34628 0.34772 0.34789 0.34867 0.34920 0.41527 0.41636 0.41873 0.42332 0.45267 0.45517 0.45722 0.45760 0.45953 0.46140 0.47220 0.49172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.01626852D-07.</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">0.00180579 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000061 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">3.69415 3.70086 4.40492 3.45093 3.45985 2.68409 2.68591 2.68440 2.68608 2.66650 2.67033 2.66502 2.06828 2.66355 2.06828 2.67193 2.06690 2.66966 2.06708 2.67078 2.06871 2.67298 2.06876 2.06963 2.06966 1.78903 1.76472 2.16102 2.05264 2.06832 2.14734 2.06917 2.06576 2.11830 2.05474 2.11012 2.12300 2.04944 2.11071 2.11142 2.06487 2.10689 2.11398 2.06385 2.10535 2.08916 2.09194 2.10207 2.08971 2.09122 2.10225 2.08833 2.09279 2.10203 2.08829 2.09349 2.10138 2.09897 2.08203 2.10219 2.09787 2.08273 2.10257 -1.48553 -1.37197 1.82324 1.82065 -1.36787 0.06188 -3.08797 -3.13378 -0.00045 3.08309 -0.06314 -0.00781 3.12914 -0.03743 3.09486 -3.13219 0.00010 -3.10502 0.03585 -0.00813 3.13275 3.13937 -0.00457 0.00575 -3.13819 3.13985 -0.00230 0.00717 -3.13497 0.01067 -3.14005 -3.12617 0.00629 0.00877 -3.14056 -3.13208 0.00177 -0.00291 3.14050 3.14105 0.00126 -0.00657 3.13964 3.13557 -0.00139 -0.00521 3.13455 -3.13763 0.00213 -0.00130 3.13561 -3.13512 0.00180</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">0.00006 0.00006 0.00000 0.00000 -0.00002 0.00011 0.00003 0.00011 0.00004 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00008 -0.00007 -0.00002 0.00010 -0.00008 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00002 0.00011 0.00001 -0.00037 -0.00039 0.00010 0.00006 0.00012 0.00005 -0.00002 -0.00001 -0.00005 0.00002 -0.00011 0.00002 -0.00002 0.00000 -0.00008 0.00001 0.00004 0.00000 0.00010 -0.00001 0.00001 0.00000 -0.00036 -0.00007 -0.00007 0.00022 -0.00017 -0.00016 0.00027 -0.00012 -0.00011 0.00000 0.00011 -0.00009 0.00000 0.00009 0.00010 -0.00017 0.00006 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00130 -0.00039 0.00004 0.00032 0.00003 0.00027 0.00052 -0.00015 0.00010 -0.00022 -0.00007 0.00019 0.00034 -0.00054 -0.00041 -0.00026 -0.00013 0.00027 0.00022 -0.00001 -0.00006 -0.00009 -0.00009 -0.00033 -0.00033 0.00034 0.00016 0.00021 0.00003 -0.00024 -0.00012 -0.00039 -0.00028 0.00006 -0.00006 0.00011 0.00000 0.00028 0.00009 0.00028 0.00009 -0.00016 -0.00006 0.00002 0.00012 0.00000 0.00019 -0.00011 0.00008 0.00003 -0.00008 0.00014 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00033 0.00025 0.00033 0.00000 -0.00008 0.00023 0.00005 0.00024 0.00009 -0.00003 0.00000 -0.00007 0.00005 -0.00005 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00012 0.00003 0.00025 -0.00026 0.00005 0.00026 -0.00032 -0.00009 -0.00005 0.00014 0.00004 -0.00019 0.00015 0.00016 -0.00025 0.00009 0.00020 -0.00028 0.00008 -0.00003 -0.00008 0.00011 0.00000 -0.00013 0.00012 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 -0.00005 0.00009 -0.00004 0.00032 -0.00086 -0.00128 0.00165 0.00146 0.00088 -0.00033 0.00131 0.00010 -0.00003 -0.00007 -0.00043 -0.00047 -0.00055 -0.00052 -0.00038 -0.00035 0.00041 0.00043 0.00024 0.00027 -0.00074 -0.00094 0.00043 0.00023 0.00009 0.00029 0.00006 0.00026 0.00022 -0.00014 0.00027 -0.00009 0.00017 0.00013 0.00014 0.00010 -0.00064 -0.00010 -0.00044 0.00009 0.00035 0.00001 0.00015 -0.00019 0.00032 -0.00022 0.00068 0.00014 -0.00047 -0.00012 -0.00043 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00035 0.00035 0.00034 -0.00036 -0.00047 0.00033 0.00011 0.00036 0.00013 -0.00006 -0.00002 -0.00012 0.00007 -0.00015 0.00005 0.00001 -0.00001 -0.00006 -0.00001 0.00005 0.00000 0.00008 0.00000 0.00002 0.00001 -0.00032 0.00005 -0.00004 0.00047 -0.00043 -0.00011 0.00053 -0.00043 -0.00021 -0.00005 0.00025 -0.00005 -0.00019 0.00024 0.00027 -0.00042 0.00015 0.00024 -0.00037 0.00013 -0.00005 -0.00010 0.00015 -0.00004 -0.00015 0.00019 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00098 -0.00125 -0.00124 0.00197 0.00150 0.00115 0.00019 0.00116 0.00020 -0.00025 -0.00014 -0.00024 -0.00014 -0.00109 -0.00093 -0.00064 -0.00048 0.00068 0.00065 0.00023 0.00020 -0.00083 -0.00103 0.00010 -0.00010 0.00043 0.00045 0.00027 0.00029 -0.00001 -0.00026 -0.00012 -0.00037 0.00023 0.00008 0.00025 0.00010 -0.00036 -0.00001 -0.00016 0.00019 0.00020 -0.00004 0.00018 -0.00007 0.00032 -0.00003 0.00057 0.00022 -0.00044 -0.00020 -0.00029 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">3.69450 3.70121 4.40526 3.45056 3.45938 2.68442 2.68601 2.68476 2.68622 2.66644 2.67031 2.66490 2.06835 2.66340 2.06833 2.67194 2.06689 2.66961 2.06707 2.67083 2.06870 2.67307 2.06876 2.06965 2.06967 1.78871 1.76477 2.16098 2.05311 2.06789 2.14723 2.06969 2.06532 2.11809 2.05469 2.11036 2.12294 2.04925 2.11095 2.11169 2.06445 2.10704 2.11423 2.06348 2.10548 2.08911 2.09184 2.10223 2.08967 2.09107 2.10244 2.08832 2.09280 2.10202 2.08832 2.09350 2.10133 2.09894 2.08205 2.10219 2.09782 2.08278 2.10257 -1.48651 -1.37322 1.82200 1.82262 -1.36637 0.06303 -3.08779 -3.13261 -0.00025 3.08284 -0.06328 -0.00806 3.12900 -0.03853 3.09393 -3.13283 -0.00038 -3.10434 0.03650 -0.00789 3.13295 3.13854 -0.00560 0.00585 -3.13829 3.14027 -0.00184 0.00744 -3.13468 0.01066 -3.14031 -3.12630 0.00592 0.00900 -3.14049 -3.13183 0.00187 -0.00327 3.14048 3.14089 0.00145 -0.00637 3.13960 3.13575 -0.00146 -0.00489 3.13452 -3.13706 0.00235 -0.00174 3.13542 -3.13541 0.00175</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">0.000109 0.000027 0.006740 0.001806</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">-3.175473e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 4 5 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9549 1.9584 2.331 1.8262 1.8309 1.4204 1.4213 1.4205 1.4214 1.4111 1.4131 1.4103 1.0945 1.4095 1.0945 1.4139 1.0938 1.4127 1.0939 1.4133 1.0947 1.4145 1.0947 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 3 3 3 7 4 4 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 6 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">102.5038 101.111 123.8172 117.6078 118.506 123.0335 118.5546 118.3591 121.3695 117.7281 120.9008 121.6387 117.4243 120.935 120.9756 118.3083 120.7156 121.1224 118.2499 120.6278 119.7003 119.8596 120.44 119.7315 119.8181 120.4503 119.6526 119.9081 120.4372 119.65 119.9483 120.4002 120.2619 119.2917 120.4463 120.1991 119.3318 120.4685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">6 7 9 8 10 1 11 1 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-85.1147 -78.6083 104.4637 104.3153 -78.3731 3.5457 -176.9278 -179.5522 -0.0257 176.648 -3.6178 -0.4478 179.2865 -2.1446 177.3225 -179.4612 0.0059 -177.9044 2.0542 -0.4655 179.4931 179.8728 -0.2616 0.3296 -179.8048 179.8999 -0.1315 0.4111 -179.6204 0.6113 -179.9117 -179.1165 0.3605 0.5025 -179.9411 -179.4552 0.1012 -0.1666 179.9371 179.9686 0.0723 -0.3765 179.8884 179.6552 -0.0799 -0.2988 179.5963 -179.773 0.1221 -0.0747 179.6574 -179.629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.614613"
                                 y3="2.093944"
                                 z3="-0.931087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.619641"
                                 y3="-1.371145"
                                 z3="-1.525381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.801289"
                                 y3="1.692619"
                                 z3="1.019464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.57811"
                                 y3="1.916851"
                                 z3="-0.477331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.809712"
                                 y3="0.33329"
                                 z3="0.554941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.891726"
                                 y3="0.823919"
                                 z3="-0.068752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.976953"
                                 y3="0.44084"
                                 z3="-0.204891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.987246"
                                 y3="-0.499324"
                                 z3="-0.506225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.414116"
                                 y3="-0.919974"
                                 z3="1.045965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.933486"
                                 y3="1.379856"
                                 z3="0.688147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.75427"
                                 y3="-0.693906"
                                 z3="-0.471103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.119279"
                                 y3="-1.2662"
                                 z3="-0.202369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.18852"
                                 y3="-2.052992"
                                 z3="0.7858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.064122"
                                 y3="0.618727"
                                 z3="0.994245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.357308"
                                 y3="-1.938371"
                                 z3="0.025876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.156229"
                                 y3="-0.703639"
                                 z3="0.547317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.496507"
                                 y3="-1.015287"
                                 z3="1.632375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.864197"
                                 y3="2.412451"
                                 z3="1.04127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.666848"
                                 y3="-0.614645"
                                 z3="-1.064923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.200059"
                                 y3="-2.29876"
                                 z3="-0.547535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.878067"
                                 y3="-3.024217"
                                 z3="1.169009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.872232"
                                 y3="1.055151"
                                 z3="1.580621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.962549"
                                 y3="-2.821065"
                                 z3="-0.182105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.038125"
                                 y3="-1.300023"
                                 z3="0.782972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H8Br2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.0663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.503538 0.000000 3.446811 4.228703 0.000000 4.220922 3.451239 2.047783 0.000000 2.926747 3.624168 1.755128 3.045479 0.000000 5.716323 2.925453 3.031696 1.756993 3.785545 0.000000 1.914869 4.238216 2.792760 3.858925 1.396912 4.885624 0.000000 6.187598 1.915488 3.861123 2.797213 4.029418 1.396953 5.061421 0.000000 4.223106 3.309312 2.683636 3.786419 1.402951 3.900301 2.420520 3.762380 0.000000 6.783026 4.221563 3.762464 2.682256 4.859112 1.402578 6.050831 2.419341 4.931419 0.000000 2.828992 4.549863 4.078895 5.058222 2.426768 5.860286 1.400978 5.744920 2.798021 7.097213 0.000000 7.560880 2.830117 5.061456 4.082274 5.237064 2.427620 6.330722 1.400688 4.714857 2.798062 6.902566 0.000000 4.709408 3.700303 4.001076 5.000939 2.427166 5.065104 2.796836 4.638991 1.396824 6.166760 2.424560 5.456029 0.000000 8.052710 4.708774 4.982580 4.000368 5.897151 2.427215 7.144670 2.795507 5.690463 1.396908 8.062103 2.424369 6.802725 0.000000 4.152294 4.306305 4.550224 5.532040 2.799180 5.932247 2.420448 5.560418 2.419444 7.143061 1.397591 6.515373 1.398817 7.909116 0.000000 8.390360 4.153203 5.526478 4.551901 6.055389 2.800169 7.263466 2.419955 5.596802 2.419894 7.975793 1.397773 6.491030 1.398885 7.632149 0.000000 5.095217 3.368062 2.793082 3.768699 2.168878 3.461238 3.412985 3.317960 1.093146 4.288721 3.891134 4.062407 2.157876 4.886364 3.408388 4.787737 0.000000 6.779869 5.093263 3.735562 2.788900 5.138565 2.168244 6.289611 3.412069 5.423010 1.093503 7.465978 3.891552 6.747992 2.158582 7.659491 3.409304 4.836644 0.000000 2.908877 5.360157 4.960916 5.853488 3.418445 6.787983 2.170126 6.678504 3.889645 8.050861 1.091652 7.860808 3.411177 9.054900 2.158006 8.969611 4.982738 8.385463 0.000000 8.116817 2.911221 5.864928 4.964969 5.765496 3.419370 6.765966 2.170390 5.072564 3.889754 7.137513 1.091717 5.556525 3.411073 6.592249 2.158095 4.479276 4.983233 8.061771 0.000000 5.798411 4.028763 4.840491 5.758246 3.413884 5.527345 3.886100 4.911429 2.158293 6.540499 3.411811 5.472181 1.089270 6.972173 2.161936 6.494945 2.481777 7.215452 4.309732 5.409267 0.000000 8.911470 5.798163 5.736733 4.839130 6.798638 3.414281 8.073112 3.885159 6.610987 2.158861 9.037993 3.411828 7.755418 1.089653 8.894028 2.161879 5.754368 2.483016 10.038982 4.309748 7.897924 0.000000 4.983909 4.990303 5.640095 6.569063 3.889460 6.897195 3.407630 6.394966 3.408345 8.121599 2.156781 7.250538 2.161933 8.811550 1.090285 8.422001 4.308900 8.688544 2.478648 7.190918 2.492357 9.807426 0.000000 9.451290 4.985635 6.565866 5.641664 7.043620 3.890551 8.261232 3.407493 6.468772 3.408849 8.902039 2.157316 7.265767 2.162156 8.453637 1.090389 5.606667 4.309889 9.903078 2.479155 7.138318 2.492109 9.179165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4760854 0.1846224 0.1555265</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.94640 -9.93064 -9.92938 -9.92928 -9.92577 -9.92523 -9.92499 -9.92430 -9.91900 -7.71104 -7.71031 -5.73534 -5.73464 -5.72873 -5.72793 -5.71816 -5.71742 -0.83308 -0.82281 -0.77853 -0.76632 -0.76126 -0.72792 -0.69177 -0.68357 -0.67565 -0.62269 -0.57291 -0.56802 -0.55649 -0.53337 -0.48585 -0.46723 -0.44238 -0.43866 -0.42963 -0.41552 -0.40543 -0.39542 -0.39114 -0.37714 -0.37440 -0.36045 -0.33757 -0.33245 -0.32918 -0.32295 -0.31545 -0.29651 -0.28371 -0.26507 -0.25865 -0.25765 -0.24288 -0.22591 -0.22358 -0.21837 -0.21190</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.09444 -0.06180 -0.05683 -0.05409 -0.04477 -0.04194 -0.01583 0.03241 0.03944 0.04091 0.05187 0.05463 0.06603 0.06665 0.07202 0.08374 0.09147 0.11587 0.12129 0.12527 0.13042 0.13569 0.13667 0.15460 0.15586 0.17946 0.19704 0.21066 0.22055 0.23506 0.24314 0.25242 0.25555 0.27131 0.27982 0.29205 0.31781 0.32120 0.32414 0.32677 0.33875 0.34029 0.34790 0.35138 0.35915 0.36286 0.36540 0.36837 0.37744 0.38086 0.38206 0.38840 0.39665 0.39997 0.40700 0.41374 0.41712 0.41990 0.43880 0.44437 0.45383 0.45948 0.47438 0.47640 0.48279 0.49173 0.51209 0.51998 0.52445 0.53935 0.57601 0.58133 0.59374 0.60344 0.60949 0.61369 0.62072 0.62744 0.64016 0.65373 0.67264 0.71742 0.71900 0.74128 0.76346 0.78034 0.79262 0.84273 0.89953 0.90096 0.90994 0.92116 0.97076 0.97566 0.99734 1.00663 1.01972 1.08105 1.10233 1.11635 1.11938 1.18552 1.19760 1.25891 1.28312 1.44512 1.46878 4.96913 5.13028 5.15033 5.17321 5.18077 5.34121 7.36590 7.40300 8.10785 8.37565 22.26481 22.27814 22.50805 22.51373 22.54588 22.55731 22.64369 22.64475 22.65414 22.65969 22.77522 22.78450 191.68995 191.75630</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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">14  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">15  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">16  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.21370 0.79291 1.31663 1.05819 1.29260 0.48524 0.26070 0.48111 0.02559 0.01335 0.01912 1.21424 0.78904 1.15944 1.27096 1.23546 0.34205 0.44187 0.42854 0.00980 0.02833 0.01886 0.74109 1.22726 0.97879 1.00655 1.07597 0.95374 1.79659 1.80210 1.79764 0.21058 0.21002 0.21067 0.68399 0.75135 0.69176 0.50646 0.60071 0.65289 0.74110 1.22725 0.97886 1.00645 1.07744 0.95930 1.79313 1.80366 1.79941 0.21097 0.21000 0.21024 0.64171 0.76880 0.71584 0.37273 0.70288 0.66844 1.17430 0.81393 0.74191 0.57813 0.87697 0.89830 0.85723 0.07340 0.04014 0.12095 1.17431 0.81393 0.74219 0.58115 0.88091 0.89450 0.85598 0.08257 -0.03784 0.19453 1.17448 0.81386 0.74457 0.72355 0.89633 0.82259 0.83108 0.05676 -0.01286 0.14817 1.17448 0.81384 0.74592 0.69854 0.83967 0.90481 0.80676 0.03650 0.00132 0.18896 1.17442 0.81397 0.76134 0.50381 0.89636 0.90374 0.80621 0.19891 -0.10764 0.22781 1.17442 0.81400 0.76074 0.50761 0.88033 0.93544 0.79267 -0.06149 0.22331 0.14724 1.17437 0.81406 0.75776 0.49974 0.89798 0.90173 0.82594 0.17943 -0.07327 0.20281 1.17437 0.81406 0.75804 0.49607 0.87714 0.93246 0.81628 -0.02942 0.18016 0.15954 1.17438 0.81413 0.75712 0.50462 0.87614 0.93777 0.81026 0.03216 0.12574 0.17615 1.17439 0.81414 0.75773 0.50602 0.90400 0.90515 0.81314 0.12052 0.00887 0.21291 1.17441 0.81413 0.75995 0.51257 0.88365 0.93042 0.80045 0.09552 0.09745 0.15517 1.17441 0.81413 0.75988 0.51237 0.90338 0.91334 0.79788 0.14582 0.03861 0.16313 0.51429 0.20223 0.51287 0.21670 0.51335 0.23104 0.51342 0.22898 0.51751 0.24219 0.51701 0.24028 0.51684 0.24118 0.51661 0.24007</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0140 -3.4076 1.4211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3763 -120.7395 -129.1372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6083 7.8501 0.3178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7080 -1.6552 -10.0529 6.6083 7.8501 0.3178</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.5116 -112.4985 31.0236 33.1750 -61.3739 18.2278 33.1610 -30.3382 14.0626 6.4233</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4688.2312 -1739.5736 -734.2230 199.6270 39.4132 179.8831 -42.4489 -157.8189 -29.6418 -1042.8144 -973.0065 -415.1047 22.8104 -25.9965 59.3723</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.378702"
                                 y3="2.011968"
                                 z3="-1.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.874746"
                                 y3="-1.066291"
                                 z3="-2.148161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.853409"
                                 y3="1.808003"
                                 z3="1.129247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.596394"
                                 y3="2.042548"
                                 z3="-0.680875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.836229"
                                 y3="0.34177"
                                 z3="0.661216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.94308"
                                 y3="0.897074"
                                 z3="-0.205035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.910344"
                                 y3="0.373696"
                                 z3="-0.267589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.116189"
                                 y3="-0.382815"
                                 z3="-0.796476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.542494"
                                 y3="-0.8847"
                                 z3="1.316689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.892582"
                                 y3="1.328575"
                                 z3="0.760715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.670524"
                                 y3="-0.784279"
                                 z3="-0.536442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.204451"
                                 y3="-1.20871"
                                 z3="-0.435404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.303248"
                                 y3="-2.044432"
                                 z3="1.061476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.975964"
                                 y3="0.508036"
                                 z3="1.134435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.365982"
                                 y3="-1.992866"
                                 z3="0.131208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.131082"
                                 y3="-0.762933"
                                 z3="0.53332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.706646"
                                 y3="-0.908588"
                                 z3="2.022869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.762211"
                                 y3="2.318462"
                                 z3="1.209069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.491993"
                                 y3="-0.741209"
                                 z3="-1.257298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.323618"
                                 y3="-2.188474"
                                 z3="-0.90697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.062603"
                                 y3="-2.979546"
                                 z3="1.577272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.69546"
                                 y3="0.85927"
                                 z3="1.881041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.960988"
                                 y3="-2.887329"
                                 z3="-0.081784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.971085"
                                 y3="-1.40913"
                                 z3="0.809589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H8Br2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.0663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.330875 0.000000 3.459048 4.689295 0.000000 4.012390 3.448954 2.330983 0.000000 2.954600 4.150255 1.826151 3.257530 0.000000 5.532300 2.961735 3.229621 1.830874 3.916878 0.000000 1.954862 4.465089 2.870430 3.905519 1.420360 4.881964 0.000000 6.009421 1.958410 4.162524 2.864529 4.274517 1.420523 5.110584 0.000000 4.269268 4.228617 2.785789 4.139309 1.421321 4.199951 2.442235 4.254799 0.000000 6.613797 4.274178 3.794484 2.803644 4.831701 1.421415 5.970189 2.440592 4.987744 0.000000 2.894717 4.830802 4.174995 5.120390 2.463130 5.869356 1.411050 5.806448 2.823595 7.015777 0.000000 7.371256 2.895055 5.292912 4.175272 5.386559 2.465451 6.318456 1.413078 5.070335 2.822370 6.888805 0.000000 4.779400 4.621490 4.116780 5.305385 2.464198 5.318629 2.825300 5.073891 1.410268 6.201957 2.451688 5.768347 0.000000 7.869160 4.782414 5.001278 4.131776 5.833794 2.465389 7.028866 2.825030 5.694410 1.409492 7.932886 2.450885 6.778562 0.000000 4.228518 4.902840 4.664302 5.713533 2.841052 6.054003 2.442798 5.788528 2.441005 7.113218 1.413926 6.641275 1.413316 7.820814 0.000000 8.197041 4.229195 5.640034 4.673223 6.070051 2.843966 7.177400 2.443899 5.728696 2.441310 7.874637 1.412724 6.581929 1.414483 7.607917 0.000000 5.120885 4.463537 2.863559 4.209198 2.166438 3.904488 3.427352 4.024120 1.094488 4.421806 3.917921 4.629239 2.182557 4.972220 3.438911 5.063949 0.000000 6.613123 5.127384 3.652348 2.887695 5.035186 2.165874 6.175801 3.425852 5.366779 1.094484 7.352135 3.916735 6.686965 2.180920 7.569946 3.438814 4.807192 0.000000 2.969914 5.449881 5.043151 5.828657 3.450598 6.723198 2.173511 6.633918 3.917339 7.930216 1.093755 7.754309 3.444664 8.887479 2.182315 8.807055 5.011623 8.250335 0.000000 7.916216 2.965944 6.129075 5.038891 5.956959 3.452420 6.770215 2.174971 5.506681 3.916197 7.143324 1.093853 5.962981 3.444424 6.772505 2.181422 5.144423 5.010517 7.956197 0.000000 5.874062 5.115409 4.958175 6.114811 3.452759 5.852376 3.920001 5.462600 2.174120 6.616686 3.445634 5.910041 1.094712 6.987390 2.182529 6.660702 2.515163 7.175186 4.352801 5.984031 0.000000 8.727733 5.877082 5.679368 4.976535 6.664738 3.453800 7.918374 3.919759 6.501691 2.173878 8.862006 3.444642 7.621356 1.094742 8.728312 2.183212 5.685787 2.513611 9.839714 4.352436 7.778187 0.000000 5.064679 5.565107 5.759322 6.740351 3.936208 7.013910 3.431132 6.611767 3.437349 8.090431 2.171153 7.367926 2.183031 8.717964 1.095200 8.388863 4.351520 8.600464 2.503924 7.364429 2.522863 9.634509 0.000000 9.250174 5.064170 6.661596 5.768318 7.030447 3.939144 8.152037 3.432667 6.554303 3.437673 8.768104 2.170523 7.306365 2.184335 8.384965 1.095217 5.827454 4.351283 9.709170 2.503617 7.247642 2.523810 9.097338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4093758 0.1769836 0.1622070</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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7021 NPrTT= 33739 LenC2= 6383 LenP2D= 20243.</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= 194 RedAO= T EigKep= 9.04D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 191 191 MxSgAt= 24 MxSgA2= 24.</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">-1283.86568445510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.86230453533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003379919770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.08055956464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218255029306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.08901312235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008453557708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11054423551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021531113168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11201950393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001475268422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11207825516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058751229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210100497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022749811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210251818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001513208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210274974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210275989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210276113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210276135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210276137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11210276136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1284.11210276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.262842631704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.371018528881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646119347198e+03</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=182739244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133834 IEndB=      133834 NGot=   939524096 MDV=   760492193</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492193 LenY=   760454116</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=  18915 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">7.92359275e-01 -1.34063871e+00 5.59117672e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">35 35 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914051 0.015025757 -0.004566153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009062788 -0.004569211 -0.012972151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032512163 0.025320062 0.068651138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020376519 0.031875870 -0.071639385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933481 -0.012312063 -0.001677252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009559981 -0.003450885 0.007575500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008383251 -0.005447313 -0.003129444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006094779 -0.008649312 -0.000264585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404323 -0.009935520 0.006170815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009059880 0.004411871 0.006082931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008834218 -0.001443234 -0.005805737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003034118 -0.009815004 -0.001981199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003525994 -0.009452678 0.005197420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008695601 0.005240564 0.006801688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703434 -0.008656184 -0.001321748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008581235 -0.005060509 0.002582332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305681 0.002605532 0.000748896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313694 0.000565187 -0.001347352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068117 0.001451678 -0.000844528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001118005 -0.001279549 -0.001082175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296295 -0.003422830 0.001391049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659620 0.001571526 0.001944295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351061 -0.002347033 -0.000859448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002408882 -0.002226723 0.000345092</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071639385</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014480619</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">-1284.14434649913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436487357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018374441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436403089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000842686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436523921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001208317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436526569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436528015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436528039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436528043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14436528043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1284.14436528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261674272524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.299675771481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.611291671486e+03</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=182739244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133834 IEndB=      133834 NGot=   939524096 MDV=   760492193</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492193 LenY=   760454116</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=  18915 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="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V 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="194">-88.110323 -88.109771 -9.978765 -9.975861 -9.959286 -9.957700 -9.934056 -9.933746 -9.932705 -9.931465 -9.931153 -9.930889 -9.928742 -9.926211 -7.709430 -7.708741 -5.733681 -5.732963 -5.729076 -5.728459 -5.717131 -5.716393 -0.815974 -0.812819 -0.756390 -0.754605 -0.738818 -0.717389 -0.685028 -0.681896 -0.660752 -0.621235 -0.566922 -0.564160 -0.549291 -0.537219 -0.475289 -0.467505 -0.434670 -0.432931 -0.420594 -0.415297 -0.394224 -0.391651 -0.388820 -0.370845 -0.368516 -0.357965 -0.334043 -0.329412 -0.326944 -0.317709 -0.308260 -0.287022 -0.283153 -0.259852 -0.258526 -0.257804 -0.240920 -0.229142 -0.225175 -0.215532 -0.208879 -0.127370 -0.062272 -0.058943 -0.058686 -0.055534 -0.053076 -0.043693 0.020106 0.024619 0.040982 0.047938 0.051857 0.064562 0.066088 0.069059 0.078052 0.080000 0.114167 0.118128 0.120024 0.124757 0.127824 0.130150 0.153101 0.153545 0.178568 0.194252 0.208000 0.214994 0.229327 0.234013 0.250874 0.252593 0.265857 0.275207 0.291923 0.309051 0.318527 0.322481 0.331481 0.334631 0.338845 0.341259 0.348578 0.350817 0.356735 0.362399 0.363607 0.375471 0.376273 0.378153 0.384892 0.387896 0.394269 0.399982 0.406578 0.410281 0.414919 0.429706 0.437185 0.452944 0.465210 0.469482 0.473501 0.474961 0.492199 0.499302 0.502662 0.512404 0.529351 0.545209 0.581898 0.584893 0.589673 0.591517 0.596726 0.601841 0.624752 0.638056 0.658956 0.670454 0.703683 0.719062 0.722725 0.750881 0.767993 0.786776 0.823035 0.883491 0.901693 0.906581 0.908471 0.926954 0.959812 0.970663 0.989522 1.004131 1.068452 1.083001 1.108202 1.111395 1.177509 1.181222 1.257967 1.265550 1.437795 1.446295 5.116678 5.134439 5.141061 5.165660 5.169374 5.191563 7.288231 7.308551 7.909707 7.946625 22.256377 22.265646 22.501468 22.504529 22.539441 22.543079 22.627531 22.630171 22.634408 22.638717 22.751469 22.757412 191.608041 191.689779</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2100.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T14:49:18.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br S S C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.040856 0.061404 0.101834 0.111783 -0.175277 -0.182225 -0.198536 -0.210797 -0.178934 -0.174288 -0.180552 -0.178701 -0.208471 -0.216865 -0.223717 -0.222942 0.283478 0.270429 0.255615 0.257598 0.240302 0.242708 0.241980 0.243317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="cc:occupation"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.21488 0.78786 1.34096 1.06583 1.24966 0.51543 0.28139 0.44914 0.02373 0.01465 0.01880 1.21497 0.78782 1.19642 1.31395 1.14535 0.39445 0.48553 0.36609 0.01316 0.02497 0.01483 0.74115 1.22717 0.98002 1.00654 1.08750 0.93932 1.79751 1.79977 1.79450 0.21156 0.21085 0.21254 0.67818 0.71425 0.62872 0.61966 0.58975 0.67049 0.74116 1.22716 0.98019 1.00636 1.08992 0.94254 1.79271 1.80331 1.79548 0.21211 0.21056 0.21224 0.61893 0.75665 0.64311 0.46283 0.72186 0.66976 1.17443 0.81399 0.74018 0.63317 0.84337 0.87231 0.85407 0.10039 0.04992 0.11103 1.17444 0.81400 0.73973 0.63018 0.84553 0.86475 0.85794 0.11291 0.00226 0.15715 1.17456 0.81389 0.74761 0.70739 0.87281 0.81420 0.82650 0.07380 0.01141 0.10619 1.17457 0.81389 0.74779 0.71394 0.83200 0.89024 0.78860 0.07029 0.01282 0.13770 1.17445 0.81404 0.76100 0.52220 0.87111 0.88690 0.83470 0.17306 -0.08914 0.22321 1.17445 0.81404 0.76098 0.51686 0.85200 0.91973 0.82099 -0.02306 0.20409 0.11893 1.17440 0.81409 0.75818 0.51031 0.87276 0.88739 0.85162 0.18209 -0.06480 0.19443 1.17440 0.81410 0.75801 0.50804 0.85404 0.91389 0.84373 0.01414 0.17245 0.12480 1.17441 0.81417 0.75720 0.51630 0.84976 0.92373 0.83390 0.07612 0.11920 0.15086 1.17441 0.81417 0.75720 0.51658 0.87691 0.88513 0.84511 0.13290 0.02121 0.19675 1.17444 0.81415 0.76027 0.52291 0.85622 0.91900 0.82072 0.12135 0.11000 0.11620 1.17444 0.81416 0.75992 0.52405 0.87688 0.89698 0.82257 0.16355 0.06623 0.11996 0.51208 0.22476 0.51199 0.22254 0.51170 0.23276 0.51172 0.23241 0.51428 0.24772 0.51413 0.24653 0.51422 0.24651 0.51416 0.24564</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br S S C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.037662 0.042456 0.090522 0.113127 -0.192855 -0.198892 -0.148356 -0.181834 -0.171527 -0.159007 -0.180478 -0.177603 -0.215655 -0.220392 -0.215276 -0.218729 0.263159 0.265476 0.255540 0.255868 0.237998 0.239336 0.239266 0.240194</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">6.92313522e-01 -1.42151292e+00 7.65757040e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7597 -3.6131 1.9464</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4654</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8358 -121.3073 -126.5538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3479 8.0557 0.1757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0631 -2.4083 -7.6548 6.3479 8.0557 0.1757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">113.3934 -130.8431 75.7889 23.5314 -76.8147 34.1182 26.1443 -36.7636 28.4131 8.0451</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4684.6109 -1720.3647 -1107.5245 149.4230 107.9644 148.0782 -20.2916 -76.4225 2.8947 -1027.4434 -1000.5522 -458.3790 34.3871 -14.3953 50.7034</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">-1284.1443653</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.351E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.696E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.4817014,-1.7905315,-5.6911699,4.7194987,5.989192,0.1306655</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8Br2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6923135 -1.4215129 0.765757</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.3787021"
                        y3="2.01196837"
                        z3="-1.22581122">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007038 0.000037594 -0.000053919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038824 -0.000033420 -0.000025419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019217 0.000032664 0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006761 -0.000049282 -0.000040407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000167873 0.000092838 0.000093275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000131959 0.000215161 0.000030910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000113371 -0.000119695 -0.000005888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000096792 -0.000070259 0.000024218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000089877 -0.000117823 -0.000061678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000120841 -0.000107242 0.000036645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001236 -0.000003522 -0.000038999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014826 -0.000024217 0.000004728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031475 0.000023208 0.000031776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042385 0.000056584 0.000003289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007965 -0.000003432 0.000009303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006327 -0.000003770 -0.000014397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020620 0.000036709 0.000005640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000035854 0.000020052 -0.000013748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002055 0.000007305 0.000000844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011460 0.000009618 -0.000005292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010520 -0.000003025 -0.000002508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002586 0.000007133 0.000006912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000853 -0.000012014 0.000003083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006281 0.000008833 0.000011247</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.87474591"
                        y3="-1.06629082"
                        z3="-2.14816057"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.85340858"
                        y3="1.80800288"
                        z3="1.12924744"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.59639356"
                        y3="2.0425478"
                        z3="-0.68087511"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83622851"
                        y3="0.34177009"
                        z3="0.66121593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.94308049"
                        y3="0.89707421"
                        z3="-0.20503537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.91034424"
                        y3="0.37369644"
                        z3="-0.26758871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.11618884"
                        y3="-0.38281538"
                        z3="-0.79647647"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54249407"
                        y3="-0.88469972"
                        z3="1.31668872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89258184"
                        y3="1.32857457"
                        z3="0.76071504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.67052417"
                        y3="-0.78427884"
                        z3="-0.53644178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20445107"
                        y3="-1.20870962"
                        z3="-0.43540379"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30324758"
                        y3="-2.04443152"
                        z3="1.06147616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.97596356"
                        y3="0.50803557"
                        z3="1.13443481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36598183"
                        y3="-1.99286598"
                        z3="0.13120846"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.13108232"
                        y3="-0.7629328"
                        z3="0.53332021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.70664568"
                        y3="-0.90858845"
                        z3="2.02286917"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.76221091"
                        y3="2.31846248"
                        z3="1.20906897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.49199276"
                        y3="-0.74120861"
                        z3="-1.25729824"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.32361784"
                        y3="-2.18847435"
                        z3="-0.90697018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.06260329"
                        y3="-2.97954612"
                        z3="1.57727151"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6954595"
                        y3="0.85926959"
                        z3="1.88104069"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.96098827"
                        y3="-2.88732928"
                        z3="-0.08178421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.97108525"
                        y3="-1.40913049"
                        z3="0.80958853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.0663999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/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">000233481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8Br2S2)]</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="-3.3787"
                        y3="2.01197"
                        z3="-1.22581"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.87475"
                        y3="-1.06629"
                        z3="-2.14816"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.85341"
                        y3="1.8080"
                        z3="1.12925"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.59639"
                        y3="2.04255"
                        z3="-0.68088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83623"
                        y3="0.34177"
                        z3="0.66122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.94308"
                        y3="0.89707"
                        z3="-0.20504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.91034"
                        y3="0.3737"
                        z3="-0.26759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.11619"
                        y3="-0.38282"
                        z3="-0.79648"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54249"
                        y3="-0.8847"
                        z3="1.31669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89258"
                        y3="1.32858"
                        z3="0.76072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.67052"
                        y3="-0.78428"
                        z3="-0.53644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20445"
                        y3="-1.20871"
                        z3="-0.4354"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30325"
                        y3="-2.04443"
                        z3="1.06148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.97596"
                        y3="0.50804"
                        z3="1.13444"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36598"
                        y3="-1.99287"
                        z3="0.13121"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.13108"
                        y3="-0.76293"
                        z3="0.53332"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.70665"
                        y3="-0.90859"
                        z3="2.02287"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.76221"
                        y3="2.31846"
                        z3="1.20907"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.49199"
                        y3="-0.74121"
                        z3="-1.2573"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.32362"
                        y3="-2.18847"
                        z3="-0.90697"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0626"
                        y3="-2.97955"
                        z3="1.57727"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.69546"
                        y3="0.85927"
                        z3="1.88104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.96099"
                        y3="-2.88733"
                        z3="-0.08178"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.97109"
                        y3="-1.40913"
                        z3="0.80959"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C12H8Br2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.0663999999998</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/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/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-25623.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=000233481-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">000233481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 79 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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">0.000215 0.000072 0.092292 0.035048</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.303854e-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">1142.5654421108</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.378702"
                                 y3="2.011968"
                                 z3="-1.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.874746"
                                 y3="-1.066291"
                                 z3="-2.148161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.853409"
                                 y3="1.808003"
                                 z3="1.129247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.596394"
                                 y3="2.042548"
                                 z3="-0.680875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.836229"
                                 y3="0.34177"
                                 z3="0.661216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.94308"
                                 y3="0.897074"
                                 z3="-0.205035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.910344"
                                 y3="0.373696"
                                 z3="-0.267589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.116189"
                                 y3="-0.382815"
                                 z3="-0.796476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.542494"
                                 y3="-0.8847"
                                 z3="1.316689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.892582"
                                 y3="1.328575"
                                 z3="0.760715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.670524"
                                 y3="-0.784279"
                                 z3="-0.536442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.204451"
                                 y3="-1.20871"
                                 z3="-0.435404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.303248"
                                 y3="-2.044432"
                                 z3="1.061476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.975964"
                                 y3="0.508036"
                                 z3="1.134435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.365982"
                                 y3="-1.992866"
                                 z3="0.131208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.131082"
                                 y3="-0.762933"
                                 z3="0.53332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.706646"
                                 y3="-0.908588"
                                 z3="2.022869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.762211"
                                 y3="2.318462"
                                 z3="1.209069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.491993"
                                 y3="-0.741209"
                                 z3="-1.257298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.323618"
                                 y3="-2.188474"
                                 z3="-0.90697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.062603"
                                 y3="-2.979546"
                                 z3="1.577272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.69546"
                                 y3="0.85927"
                                 z3="1.881041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.960988"
                                 y3="-2.887329"
                                 z3="-0.081784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.971085"
                                 y3="-1.40913"
                                 z3="0.809589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H8Br2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.0663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.330875 0.000000 3.459047 4.689295 0.000000 4.012391 3.448955 2.330983 0.000000 2.954599 4.150255 1.826151 3.257531 0.000000 5.532299 2.961736 3.229621 1.830873 3.916878 0.000000 1.954862 4.465089 2.870430 3.905520 1.420359 4.881963 0.000000 6.009421 1.958411 4.162524 2.864529 4.274517 1.420523 5.110584 0.000000 4.269268 4.228618 2.785789 4.139310 1.421321 4.199951 2.442235 4.254799 0.000000 6.613797 4.274179 3.794485 2.803644 4.831701 1.421415 5.970189 2.440591 4.987744 0.000000 2.894717 4.830802 4.174995 5.120391 2.463130 5.869355 1.411050 5.806448 2.823595 7.015777 0.000000 7.371256 2.895055 5.292912 4.175272 5.386559 2.465452 6.318456 1.413078 5.070335 2.822371 6.888805 0.000000 4.779400 4.621491 4.116780 5.305386 2.464199 5.318629 2.825300 5.073892 1.410269 6.201958 2.451687 5.768347 0.000000 7.869160 4.782415 5.001278 4.131776 5.833795 2.465390 7.028866 2.825030 5.694410 1.409492 7.932886 2.450886 6.778563 0.000000 4.228517 4.902840 4.664302 5.713534 2.841052 6.054003 2.442798 5.788528 2.441005 7.113218 1.413925 6.641275 1.413316 7.820815 0.000000 8.197041 4.229195 5.640035 4.673223 6.070052 2.843966 7.177399 2.443899 5.728696 2.441310 7.874637 1.412724 6.581929 1.414483 7.607917 0.000000 5.120884 4.463537 2.863558 4.209198 2.166438 3.904487 3.427351 4.024120 1.094487 4.421807 3.917920 4.629240 2.182557 4.972220 3.438911 5.063949 0.000000 6.613123 5.127384 3.652348 2.887695 5.035187 2.165874 6.175801 3.425851 5.366779 1.094484 7.352135 3.916735 6.686965 2.180919 7.569946 3.438814 4.807192 0.000000 2.969914 5.449881 5.043151 5.828658 3.450597 6.723198 2.173511 6.633918 3.917339 7.930216 1.093755 7.754310 3.444664 8.887480 2.182314 8.807054 5.011623 8.250335 0.000000 7.916215 2.965944 6.129075 5.038890 5.956959 3.452420 6.770215 2.174971 5.506681 3.916197 7.143324 1.093852 5.962982 3.444424 6.772505 2.181422 5.144423 5.010516 7.956198 0.000000 5.874062 5.115410 4.958175 6.114812 3.452759 5.852375 3.920001 5.462600 2.174120 6.616686 3.445634 5.910041 1.094712 6.987390 2.182530 6.660701 2.515163 7.175186 4.352801 5.984031 0.000000 8.727734 5.877083 5.679369 4.976535 6.664739 3.453800 7.918374 3.919759 6.501692 2.173878 8.862007 3.444643 7.621357 1.094742 8.728313 2.183213 5.685788 2.513611 9.839715 4.352436 7.778187 0.000000 5.064678 5.565107 5.759322 6.740351 3.936208 7.013909 3.431131 6.611766 3.437348 8.090431 2.171152 7.367925 2.183030 8.717964 1.095199 8.388862 4.351520 8.600463 2.503923 7.364429 2.522863 9.634510 0.000000 9.250173 5.064170 6.661596 5.768317 7.030447 3.939144 8.152037 3.432666 6.554303 3.437672 8.768104 2.170523 7.306365 2.184334 8.384965 1.095217 5.827454 4.351282 9.709170 2.503617 7.247642 2.523810 9.097337 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8Br2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.286781"
                                 y3="-0.893702"
                                 z3="-0.857158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-1.426422"
                                 y3="1.537235"
                                 z3="-1.399828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.657609"
                                 y3="-1.743445"
                                 z3="1.223803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.63097"
                                 y3="-1.748872"
                                 z3="-0.718622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.363803"
                                 y3="-0.059368"
                                 z3="1.225076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.193179"
                                 y3="-1.015106"
                                 z3="-0.10773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.468085"
                                 y3="0.335355"
                                 z3="0.423717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.578641"
                                 y3="0.324412"
                                 z3="-0.381581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.809685"
                                 y3="0.886541"
                                 z3="2.12971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.088561"
                                 y3="-1.838403"
                                 z3="0.627726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.005212"
                                 y3="1.636586"
                                 z3="0.52043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.820869"
                                 y3="0.828594"
                                 z3="0.065027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.346376"
                                 y3="2.186019"
                                 z3="2.240068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.325596"
                                 y3="-1.341737"
                                 z3="1.085692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.443323"
                                 y3="2.560488"
                                 z3="1.431402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.691246"
                                 y3="-0.005097"
                                 z3="0.802042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.048649"
                                 y3="0.582755"
                                 z3="2.737064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.793442"
                                 y3="-2.87267"
                                 z3="0.830433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.853827"
                                 y3="1.92345"
                                 z3="-0.107154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.101941"
                                 y3="1.861166"
                                 z3="-0.161485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.906751"
                                 y3="2.900203"
                                 z3="2.943677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.000167"
                                 y3="-1.992481"
                                 z3="1.65133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.86614"
                                 y3="3.568329"
                                 z3="1.50172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.651637"
                                 y3="0.392976"
                                 z3="1.146551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H8Br2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.0663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4093757 0.1769836 0.1622069</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= 7021 NPrTT= 33739 LenC2= 6383 LenP2D= 20243.</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= 194 RedAO= T EigKep= 9.04D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 191 191 MxSgAt= 24 MxSgA2= 24.</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">-1283.91296369310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.77415210067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138811592428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.07166947096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297517370292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.11947289432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047803423354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.13855943060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019086536284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14392215006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005362719462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14424982335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327673286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14433789418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088070830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434550489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007610713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434650585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001000952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434658706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434660876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434661044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434661086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434661090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.14434661092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1284.14434661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261674289199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.299675610846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.611291532925e+03</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=182739556.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134146 IEndB=      134146 NGot=   939524096 MDV=   760491881</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491881 LenY=   760453804</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=  18915 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523658 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=182612900.</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= 18915 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 6.69D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 1.24D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.55D+00 1.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 2.83D-03 6.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 7.72D-07 7.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 1.08D-10 8.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 1.42D-14 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 75 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 202.29 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">257.298 19.766 200.152 -26.815 9.479 149.417</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">468.410 32.826 426.930 -58.233 24.264 317.679</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">PT1447.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T14:55:41.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.11033 -88.10977 -9.97876 -9.97587 -9.95928 -9.95770 -9.93405 -9.93374 -9.93270 -9.93147 -9.93116 -9.93090 -9.92874 -9.92622 -7.70943 -7.70874 -5.73369 -5.73296 -5.72908 -5.72846 -5.71713 -5.71639 -0.81597 -0.81283 -0.75638 -0.75462 -0.73882 -0.71739 -0.68503 -0.68190 -0.66075 -0.62124 -0.56692 -0.56416 -0.54929 -0.53722 -0.47529 -0.46751 -0.43467 -0.43293 -0.42059 -0.41530 -0.39422 -0.39165 -0.38882 -0.37085 -0.36851 -0.35797 -0.33404 -0.32941 -0.32695 -0.31771 -0.30826 -0.28701 -0.28316 -0.25985 -0.25853 -0.25781 -0.24092 -0.22914 -0.22518 -0.21553 -0.20888</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.12737 -0.06227 -0.05895 -0.05869 -0.05553 -0.05308 -0.04370 0.02011 0.02462 0.04099 0.04795 0.05193 0.06455 0.06606 0.06905 0.07805 0.07999 0.11417 0.11812 0.12002 0.12475 0.12782 0.13015 0.15311 0.15355 0.17859 0.19427 0.20800 0.21499 0.22933 0.23402 0.25087 0.25259 0.26589 0.27523 0.29196 0.30904 0.31854 0.32248 0.33149 0.33464 0.33887 0.34125 0.34857 0.35082 0.35673 0.36240 0.36359 0.37547 0.37629 0.37814 0.38491 0.38790 0.39425 0.39998 0.40657 0.41027 0.41494 0.42970 0.43720 0.45291 0.46520 0.46949 0.47349 0.47495 0.49219 0.49929 0.50270 0.51239 0.52934 0.54522 0.58188 0.58490 0.58968 0.59153 0.59672 0.60184 0.62476 0.63805 0.65894 0.67044 0.70370 0.71908 0.72273 0.75088 0.76798 0.78678 0.82304 0.88350 0.90169 0.90658 0.90847 0.92695 0.95981 0.97065 0.98953 1.00414 1.06846 1.08300 1.10821 1.11140 1.17752 1.18121 1.25798 1.26555 1.43783 1.44629 5.11668 5.13444 5.14105 5.16566 5.16936 5.19156 7.28824 7.30854 7.90970 7.94660 22.25638 22.26564 22.50147 22.50453 22.53944 22.54307 22.62753 22.63017 22.63441 22.63871 22.75147 22.75741 191.60804 191.68978</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br Br S S C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.037635 0.042388 0.090438 0.113120 -0.192763 -0.198849 -0.148371 -0.181732 -0.171565 -0.158967 -0.180388 -0.177640 -0.215687 -0.220413 -0.215320 -0.218734 0.263144 0.265459 0.255515 0.255875 0.238032 0.239346 0.239288 0.240190</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br Br S S C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.037635 0.042388 0.090438 0.113120 -0.192763 -0.198849 -0.148371 -0.181732 0.091580 0.106492 0.075126 0.078235 0.022345 0.018933 0.023968 0.021456</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">-9.87453381e-01 1.03428888e+00 1.02074846e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57298330e+02 1.97664782e+01 2.00151591e+02 -2.68153515e+01 9.47867915e+00 1.49417350e+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">-5.2888 -0.0026 -0.0018 -0.0011 5.3354 9.6079 12.5235 15.0520 19.5228</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">12.2129 14.9121 19.4993 56.9274 69.4052 112.0063 134.3832 160.3604 172.4776 214.9881 250.9095 273.1816 277.6226 351.8226 357.9000 380.8769 413.9543 417.0752 445.3323 446.9411 511.2115 514.0451 632.7688 633.2611 698.0013 698.7613 707.7782 711.1488 760.3248 761.5176 868.0782 869.3607 956.1913 957.2363 989.3925 989.8801 991.9313 992.1822 1024.6309 1026.0185 1084.7652 1088.2499 1117.5402 1118.9826 1172.3760 1172.6334 1246.5288 1246.7945 1355.3581 1358.4597 1408.3174 1409.4348 1425.0062 1426.2696 1560.6191 1561.0930 1571.2854 1572.9485 3139.4064 3139.4977 3152.1415 3152.4261 3165.5102 3165.9990 3176.3037 3176.7542</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">8.2637 18.6675 8.6126 10.8696 6.2136 4.3470 6.3787 18.2670 22.1257 5.8545 6.8634 9.0055 8.3870 9.9092 7.0596 8.7295 9.5290 10.3635 3.4474 3.4979 4.0847 4.0526 6.7113 6.7223 6.7683 6.3640 4.3194 4.6039 1.2192 1.2212 1.3443 1.3438 1.3793 1.3779 6.3402 3.3756 1.7901 1.3706 3.5947 3.4110 2.3043 2.3590 1.6654 1.6705 1.0585 1.0580 1.3799 1.3815 10.0582 10.0657 1.9878 1.9958 2.2629 2.2572 6.0795 6.0312 6.2776 6.3341 1.0858 1.0858 1.0904 1.0905 1.0951 1.0951 1.1007 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0007 0.0024 0.0019 0.0208 0.0176 0.0321 0.0679 0.2768 0.3878 0.1594 0.2546 0.3960 0.3809 0.7227 0.5328 0.7461 0.9621 1.0622 0.4028 0.4117 0.6289 0.6309 1.5832 1.5883 1.9429 1.8308 1.2749 1.3718 0.4152 0.4172 0.5968 0.5984 0.7430 0.7439 3.6567 1.9488 1.0377 0.7949 2.2235 2.1157 1.5976 1.6460 1.2254 1.2324 0.8572 0.8572 1.2633 1.2653 10.8863 10.9443 2.3229 2.3359 2.7074 2.7053 8.7240 8.6599 9.1318 9.2334 6.3053 6.3055 6.3834 6.3849 6.4655 6.4673 6.5430 6.5442</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.6080 0.2100 0.3028 0.3525 0.9356 0.3019 0.6797 0.3495 0.1307 2.3763 4.2618 2.5083 2.0247 1.7610 1.9198 0.0730 9.2691 8.5067 11.3407 6.7050 1.5210 0.7798 8.2123 6.6408 11.9429 10.7610 3.4384 4.6150 84.7486 70.9679 0.0129 0.3067 1.2863 0.8781 32.5274 31.3632 12.8969 1.1792 8.0223 3.4103 9.5105 20.0836 2.8781 1.3077 1.0809 0.2896 6.0135 6.1145 0.6589 0.3626 26.4299 17.6955 50.5237 23.3480 10.5931 17.5278 10.4864 9.7581 1.1934 0.9971 6.3297 6.1488 8.2266 8.4476 21.0247 16.2232</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">35 35 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
