<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="5.74796"
                        y3="-2.23858"
                        z3="-0.97962"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.8703"
                        y3="3.04884"
                        z3="0.9067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.79078"
                        y3="0.10355"
                        z3="0.47774"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.91518"
                        y3="-1.2051"
                        z3="0.69971"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.50067"
                        y3="0.55675"
                        z3="0.21248"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.84016"
                        y3="1.16698"
                        z3="0.59385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.95492"
                        y3="0.36657"
                        z3="-0.03648"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77299"
                        y3="1.18485"
                        z3="0.27279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.13405"
                        y3="0.9769"
                        z3="-0.49897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.91143"
                        y3="-1.02974"
                        z3="0.12947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46907"
                        y3="1.39788"
                        z3="0.52193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.75451"
                        y3="2.51065"
                        z3="0.61825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.26341"
                        y3="0.20419"
                        z3="-0.7809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.03789"
                        y3="-1.80699"
                        z3="-0.15002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.20124"
                        y3="-1.17897"
                        z3="-0.59948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.6547"
                        y3="-1.08377"
                        z3="0.44268"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43045"
                        y3="-0.1262"
                        z3="0.5872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.53497"
                        y3="-1.77565"
                        z3="-0.89587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.17236"
                        y3="2.05572"
                        z3="-0.64885"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98695"
                        y3="-1.50807"
                        z3="0.47223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58954"
                        y3="3.18087"
                        z3="0.72577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1762"
                        y3="0.68164"
                        z3="-1.13921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99928"
                        y3="-2.88961"
                        z3="-0.0183"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47142"
                        y3="1.97776"
                        z3="0.56552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.38177"
                        y3="-1.73636"
                        z3="1.29101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.63957"
                        y3="-0.60719"
                        z3="0.60776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.27708"
                        y3="-2.57655"
                        z3="-1.00235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.67666"
                        y3="-1.07684"
                        z3="-1.73083"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.54055"
                        y3="-2.23341"
                        z3="-1.02391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C12H11BrN2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.10959999999983</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/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/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-32399.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=000260050.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000260050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="30">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 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 12 13 13 14 14 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 11 12 16 17 17 8 11 11 17 24 8 9 10 12 13 19 14 20 21 15 22 15 23 18 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.913 1.7978 1.7358 1.4688 1.3839 1.2009 1.4214 1.3195 1.3923 1.4215 1.0279 1.4704 1.406 1.4068 1.3702 1.3971 1.0898 1.3968 1.0959 1.0761 1.3964 1.0907 1.3964 1.0913 1.5115 1.1045 1.1065 1.097 1.098 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">11 16 8 11 11 17 8 8 9 5 5 7 7 7 13 7 7 14 2 2 5 2 2 8 9 9 15 10 10 15 1 1 13 3 3 3 18 18 25 3 3 4 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 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 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 17 11 17 24 24 9 10 10 7 12 12 13 19 19 14 20 20 5 6 6 8 21 21 15 22 22 15 23 23 13 14 14 18 25 26 25 26 26 4 6 6 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">89.5109 116.4775 111.4693 124.0251 118.1987 117.5417 120.1141 120.177 119.7089 117.7376 115.2258 127.0365 120.2787 120.2931 119.4261 120.2484 119.7487 120.0013 113.0258 117.9839 128.9881 110.7649 121.1078 128.1239 119.0528 120.0456 120.9015 119.0788 119.9561 120.9649 119.1325 119.2388 121.6286 110.1553 108.2964 99.8928 112.9622 113.5636 111.089 125.3317 104.922 129.6927 111.5025 111.8312 111.3731 107.6701 107.2079 107.0031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 12 11 11 17 17 17 16 16 11 11 8 8 17 17 24 24 11 11 24 24 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 19 19 7 7 20 20 9 9 22 22 10 10 23 23 3 3 3 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">11 11 12 12 16 16 16 17 17 8 8 11 11 11 11 11 11 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 6 8 21 18 25 26 4 6 7 12 2 6 2 5 2 5 3 4 3 4 5 12 5 12 13 19 13 19 14 20 14 20 2 21 2 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 13 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.029 179.5322 -0.3553 -179.7403 -73.5875 50.4035 166.6582 -2.6482 179.7982 179.4795 -0.5939 0.2956 -179.1399 -166.6513 12.7605 19.0588 -161.5294 -171.6218 10.9721 2.7028 -174.7034 155.3479 -24.5689 -24.6807 155.4026 179.3474 -1.1817 -0.6241 178.8467 -179.3038 1.1545 0.6677 -178.874 0.6091 179.9397 -179.4723 -0.1417 0.1443 -179.9829 -179.3311 0.5417 -0.2303 179.9156 179.3102 -0.5439 -179.8115 0.3026 0.3168 -179.5691 179.8547 -0.2595 -0.2928 179.593 -171.6023 -50.9872 68.6864 67.1523 -172.2326 -52.559 -60.5181 60.097 179.7705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 44648 LenC2= 7622 LenP2D= 24226.</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= 211 RedAO= T EigKep= 7.52D-04 NBF= 211</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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 15 out of a maximum of 150</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="81">0.00060 0.00295 0.00386 0.00723 0.01340 0.01560 0.01734 0.01746 0.01848 0.01912 0.01961 0.02036 0.02054 0.02083 0.02106 0.02132 0.02134 0.02136 0.02141 0.02162 0.04210 0.05097 0.05634 0.05766 0.05829 0.07182 0.11648 0.13818 0.14475 0.15913 0.15966 0.16000 0.16000 0.16003 0.16030 0.16058 0.16191 0.17998 0.19494 0.21662 0.22008 0.22613 0.23220 0.23858 0.24135 0.24717 0.24999 0.25017 0.25126 0.25523 0.25761 0.26426 0.27898 0.30276 0.31246 0.33015 0.33255 0.33453 0.33971 0.34056 0.34149 0.34679 0.34762 0.34882 0.35944 0.36620 0.37751 0.41475 0.41660 0.41879 0.42379 0.43160 0.45038 0.45948 0.46221 0.47005 0.47543 0.49394 0.50963 0.59346 0.96407</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.36451723D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00063119 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.71319 3.52581 3.39478 2.82223 2.65949 2.35269 2.67094 2.47333 2.63023 2.65702 1.93127 2.79213 2.68492 2.68630 2.62686 2.66351 2.07008 2.66556 2.06770 2.05426 2.66710 2.06672 2.66419 2.06667 2.89250 2.08678 2.08164 2.08978 2.08562 2.08416 1.50219 2.01469 1.96700 2.21021 2.06916 2.00375 2.13275 2.07911 2.07132 2.06408 2.00170 2.21741 2.11162 2.10443 2.06713 2.11075 2.06798 2.10446 1.99625 2.05700 2.22994 1.95764 2.07110 2.25445 2.07712 2.10263 2.10343 2.07742 2.10033 2.10543 2.07998 2.08507 2.11813 1.93711 1.89155 1.80473 1.94378 1.95892 1.92206 2.19596 1.84837 2.23882 1.91273 1.93740 1.93429 1.88810 1.88664 1.90339 0.00015 3.14052 -0.00115 3.14004 -1.47784 0.66187 2.70156 -0.03573 3.11411 3.14047 -0.00184 0.00089 -3.13934 -3.10825 0.03193 0.02086 -3.12214 3.12799 -0.00508 -0.00153 -3.13460 3.13782 -0.00296 -0.00413 3.13828 -3.14128 0.00012 0.00067 -3.14111 3.14139 -0.00096 -0.00055 3.14029 0.00194 -3.13919 -3.14044 0.00160 -0.00011 3.14139 -3.14152 -0.00001 -0.00012 3.14108 -3.14094 0.00025 3.14110 -0.00058 -0.00041 3.14110 -3.14098 0.00070 0.00101 -3.14050 -3.06027 -0.97577 1.14216 1.11376 -3.08493 -0.96700 -1.05042 1.03408 -3.13118</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00000 0.00004 -0.00003 0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 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 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">-0.00002 0.00020 -0.00017 0.00004 -0.00004 -0.00002 0.00006 -0.00002 -0.00003 0.00005 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00008 0.00006 0.00002 -0.00005 0.00007 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00009 0.00014 -0.00023 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00011 0.00000 0.00004 0.00005 0.00004 -0.00002 0.00007 0.00001 -0.00008 0.00005 0.00002 -0.00004 0.00004 -0.00005 -0.00002 0.00010 -0.00013 -0.00016 -0.00026 -0.00059 -0.00059 -0.00059 -0.00044 -0.00031 -0.00010 -0.00012 -0.00001 0.00024 0.00138 0.00112 0.00127 0.00101 0.00001 0.00014 0.00012 0.00025 0.00026 0.00028 0.00024 0.00026 0.00004 0.00009 0.00005 0.00011 -0.00004 -0.00003 -0.00005 -0.00004 0.00019 0.00031 0.00017 0.00029 -0.00003 -0.00001 -0.00009 -0.00006 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00076 -0.00067 -0.00071 -0.00072 -0.00063 -0.00066 -0.00076 -0.00067 -0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00001 0.00012 -0.00006 0.00007 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00006 0.00003 0.00010 -0.00004 -0.00006 0.00009 -0.00008 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00006 -0.00001 0.00008 -0.00001 0.00014 -0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00003 -0.00002 -0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00012 0.00003 0.00007 0.00004 0.00019 0.00016 0.00018 0.00026 0.00016 0.00013 0.00033 -0.00027 -0.00017 -0.00040 -0.00050 -0.00022 -0.00032 0.00007 -0.00003 -0.00010 -0.00020 0.00012 -0.00011 0.00012 -0.00011 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00023 -0.00020 -0.00001 0.00002 0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00070 -0.00067 -0.00063 -0.00069 -0.00066 -0.00062 -0.00064 -0.00061 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00001 0.00032 -0.00023 0.00011 -0.00001 0.00002 0.00007 -0.00003 -0.00002 0.00009 -0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00010 0.00000 0.00011 0.00009 0.00027 -0.00036 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00013 0.00002 0.00011 0.00002 0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00000 0.00004 -0.00005 0.00007 -0.00007 0.00000 0.00022 -0.00010 -0.00009 -0.00023 -0.00039 -0.00044 -0.00041 -0.00018 -0.00015 0.00003 0.00021 -0.00029 0.00007 0.00098 0.00062 0.00105 0.00069 0.00009 0.00011 0.00002 0.00004 0.00038 0.00017 0.00037 0.00016 0.00002 0.00006 0.00003 0.00007 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 0.00011 0.00016 0.00032 0.00000 -0.00003 -0.00004 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00146 -0.00134 -0.00134 -0.00141 -0.00128 -0.00128 -0.00140 -0.00127 -0.00128</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.71317 3.52613 3.39455 2.82234 2.65948 2.35270 2.67101 2.47330 2.63021 2.65711 1.93126 2.79207 2.68497 2.68629 2.62689 2.66350 2.07008 2.66556 2.06771 2.05427 2.66710 2.06672 2.66420 2.06667 2.89249 2.08676 2.08164 2.08979 2.08561 2.08418 1.50219 2.01472 1.96704 2.21023 2.06919 2.00370 2.13279 2.07910 2.07129 2.06407 2.00167 2.21745 2.11164 2.10441 2.06714 2.11077 2.06801 2.10440 1.99615 2.05699 2.23005 1.95772 2.07137 2.25409 2.07713 2.10262 2.10344 2.07743 2.10032 2.10543 2.07999 2.08508 2.11811 1.93698 1.89157 1.80483 1.94380 1.95894 1.92204 2.19597 1.84843 2.23875 1.91273 1.93744 1.93424 1.88817 1.88656 1.90339 0.00037 3.14042 -0.00124 3.13981 -1.47823 0.66143 2.70115 -0.03591 3.11396 3.14050 -0.00163 0.00060 -3.13927 -3.10726 0.03255 0.02192 -3.12145 3.12807 -0.00497 -0.00151 -3.13455 3.13820 -0.00279 -0.00377 3.13844 -3.14126 0.00018 0.00070 -3.14104 3.14136 -0.00097 -0.00059 3.14027 0.00190 -3.13908 -3.14028 0.00192 -0.00011 3.14137 -3.14156 -0.00008 -0.00011 3.14110 -3.14094 0.00026 3.14109 -0.00061 -0.00039 3.14110 -3.14098 0.00072 0.00100 -3.14048 -3.06173 -0.97711 1.14082 1.11236 -3.08621 -0.96828 -1.05182 1.03280 -3.13245</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">0.000039 0.000009 0.002479 0.000631</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">-5.407887e-08</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="30">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 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 12 13 13 14 14 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 11 12 16 17 17 8 11 11 17 24 8 9 10 12 13 19 14 20 21 15 22 15 23 18 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9649 1.8658 1.7964 1.4935 1.4073 1.245 1.4134 1.3088 1.3919 1.406 1.022 1.4775 1.4208 1.4215 1.3901 1.4095 1.0954 1.4106 1.0942 1.0871 1.4114 1.0937 1.4098 1.0936 1.5306 1.1043 1.1016 1.1059 1.1037 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">11 16 8 11 11 17 8 8 9 5 5 7 7 7 13 7 7 14 2 2 5 2 2 8 9 9 15 10 10 15 1 1 13 3 3 3 18 18 25 3 3 4 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 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 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 17 11 17 24 24 9 10 10 7 12 12 13 19 19 14 20 20 5 6 6 8 21 21 15 22 22 15 23 23 13 14 14 18 25 26 25 26 26 4 6 6 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">86.069 115.4331 112.701 126.6358 118.5544 114.8063 122.1975 119.1244 118.6781 118.2628 114.6891 127.0481 120.9872 120.575 118.4378 120.9371 118.4863 120.5766 114.3765 117.8572 127.7662 112.1643 118.6653 129.1704 119.0104 120.4719 120.5177 119.0275 120.3403 120.6322 119.1743 119.466 121.3597 110.9882 108.3779 103.4032 111.3702 112.238 110.1262 125.8191 105.9039 128.2751 109.5913 111.0047 110.8269 108.18 108.0964 109.0561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 12 11 11 17 17 17 16 16 11 11 8 8 17 17 24 24 11 11 24 24 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 19 19 7 7 20 20 9 9 22 22 10 10 23 23 3 3 3 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 11 12 12 16 16 16 17 17 8 8 11 11 11 11 11 11 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">5 6 8 21 18 25 26 4 6 7 12 2 6 2 5 2 5 3 4 3 4 5 12 5 12 13 19 13 19 14 20 14 20 2 21 2 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 13 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">0.0085 179.9384 -0.066 179.9109 -84.6738 37.9223 154.788 -2.0474 178.4255 179.9358 -0.1055 0.0507 -179.8709 -178.0895 1.8297 1.1954 -178.8853 179.2205 -0.291 -0.0876 -179.5991 179.7836 -0.1694 -0.2368 179.8102 -179.9822 0.007 0.0382 -179.9726 179.9882 -0.0549 -0.0315 179.9254 0.1114 -179.8625 -179.9342 0.0919 -0.0064 179.9886 -179.9958 -0.0008 -0.0068 179.9706 -179.9628 0.0146 179.9715 -0.0335 -0.0235 179.9715 -179.965 0.04 0.0577 -179.9373 -175.3403 -55.9074 65.4411 63.8138 -176.7533 -55.4048 -60.1848 59.2482</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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|-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="5.747957"
                                 y3="-2.238579"
                                 z3="-0.979618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.870304"
                                 y3="3.048836"
                                 z3="0.906696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.790775"
                                 y3="0.103551"
                                 z3="0.477739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.915175"
                                 y3="-1.205096"
                                 z3="0.699712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.500665"
                                 y3="0.556754"
                                 z3="0.212476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.840162"
                                 y3="1.166976"
                                 z3="0.593846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.95492"
                                 y3="0.366566"
                                 z3="-0.036477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.772987"
                                 y3="1.184846"
                                 z3="0.272794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.13405"
                                 y3="0.976902"
                                 z3="-0.498969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.911429"
                                 y3="-1.029744"
                                 z3="0.129473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.469066"
                                 y3="1.397877"
                                 z3="0.521928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.75451"
                                 y3="2.510646"
                                 z3="0.618253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.26341"
                                 y3="0.204191"
                                 z3="-0.780899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.037889"
                                 y3="-1.806993"
                                 z3="-0.150016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.201236"
                                 y3="-1.17897"
                                 z3="-0.599479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.654697"
                                 y3="-1.083766"
                                 z3="0.442681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.430445"
                                 y3="-0.126203"
                                 z3="0.587201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.534973"
                                 y3="-1.775649"
                                 z3="-0.895874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.172356"
                                 y3="2.055715"
                                 z3="-0.648853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.986949"
                                 y3="-1.508071"
                                 z3="0.472232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.589538"
                                 y3="3.180871"
                                 z3="0.725771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.176196"
                                 y3="0.681642"
                                 z3="-1.139214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.999281"
                                 y3="-2.889612"
                                 z3="-0.018297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.471419"
                                 y3="1.977757"
                                 z3="0.565517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.38177"
                                 y3="-1.736356"
                                 z3="1.291006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.639569"
                                 y3="-0.60719"
                                 z3="0.607764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.277077"
                                 y3="-2.576546"
                                 z3="-1.002353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.676665"
                                 y3="-1.076842"
                                 z3="-1.730829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.540547"
                                 y3="-2.233413"
                                 z3="-1.023911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.10959999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5595221 0.0966088 0.0834977</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  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="211">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="211">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8039 2.8105 0.1858</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7332</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2872 -112.8416 -124.3765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0658 0.4923 -0.1743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5479 0.9935 -10.5414 9.0658 0.4923 -0.1743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-266.1924 -4.3899 -11.8755 -29.5417 11.6319 -2.8563 -40.0727 -4.8216 -1.2598 -10.1017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9108.7354 -2176.9841 -482.9380 843.8190 435.6673 489.8781 -268.7751 513.6235 -293.1025 -1874.8327 -1719.5513 -467.2865 -111.1211 175.1060 176.8882</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="5.893607"
                                 y3="-2.325959"
                                 z3="-0.674062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.954414"
                                 y3="3.203106"
                                 z3="0.454927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.75014"
                                 y3="-0.003312"
                                 z3="0.632324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.787389"
                                 y3="-1.289988"
                                 z3="0.361272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.443719"
                                 y3="0.579767"
                                 z3="0.195684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.796994"
                                 y3="1.093683"
                                 z3="0.477912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.01931"
                                 y3="0.424859"
                                 z3="-0.065116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80269"
                                 y3="1.242133"
                                 z3="0.121961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.313755"
                                 y3="1.00368"
                                 z3="-0.154836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.895933"
                                 y3="-0.988214"
                                 z3="-0.158614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.445367"
                                 y3="1.405424"
                                 z3="0.363085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.732666"
                                 y3="2.625677"
                                 z3="0.236916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.457417"
                                 y3="0.199555"
                                 z3="-0.33378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.031894"
                                 y3="-1.805053"
                                 z3="-0.337581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.302561"
                                 y3="-1.200403"
                                 z3="-0.423736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-5.573437"
                                 y3="-1.24928"
                                 z3="0.61933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.364776"
                                 y3="-0.192603"
                                 z3="0.472479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.913299"
                                 y3="-1.666906"
                                 z3="-0.813486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.444757"
                                 y3="2.089095"
                                 z3="-0.086292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.897732"
                                 y3="-1.43073"
                                 z3="-0.087877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.535363"
                                 y3="3.358299"
                                 z3="0.21127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.449827"
                                 y3="0.65405"
                                 z3="-0.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.925743"
                                 y3="-2.891256"
                                 z3="-0.407792">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.466803"
                                 y3="1.85757"
                                 z3="0.588741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.014244"
                                 y3="-2.0416"
                                 z3="1.147494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.469494"
                                 y3="-0.969267"
                                 z3="1.195612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.590875"
                                 y3="-2.540666"
                                 z3="-0.794214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.420867"
                                 y3="-0.849404"
                                 z3="-1.353984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.002038"
                                 y3="-1.952159"
                                 z3="-1.365395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.10959999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.873588 0.000000 10.972269 4.971933 0.000000 8.803684 4.853500 2.362498 0.000000 7.025767 2.685130 4.367596 3.002698 0.000000 9.409970 2.800945 2.245444 2.386542 2.425215 0.000000 4.790406 4.102699 6.818740 5.121217 2.481638 4.892749 0.000000 6.267564 2.653997 5.713626 4.399724 1.413400 3.620285 1.477531 0.000000 4.244022 4.840099 8.164562 6.538444 3.797523 6.144081 1.420800 2.537504 0.000000 4.246957 5.105691 6.765050 4.721743 2.838673 5.173299 1.421527 2.499670 2.444970 0.000000 8.298158 1.865779 3.602576 3.011026 1.308828 1.391856 3.626134 2.266840 4.804049 4.143182 0.000000 7.209985 1.796439 6.093364 5.266753 2.360366 3.855332 2.567154 1.390077 3.073494 3.817046 2.499752 0.000000 2.925175 6.239495 9.260325 7.428934 4.944292 7.354236 2.463190 3.827754 1.409468 2.828900 6.064866 4.481689 0.000000 2.928134 6.449835 8.046554 5.883684 4.248720 6.560764 2.464157 3.803402 2.828749 1.410553 5.553733 5.024725 2.459793 0.000000 1.964933 6.913663 9.192372 7.133840 5.106845 7.515284 2.825478 4.302658 2.430644 2.430468 6.359883 5.274420 1.411366 1.409830 0.000000 11.589874 6.417643 1.493460 2.798269 5.462499 3.635671 7.805191 6.863636 9.200943 7.514309 4.914680 7.411374 10.179664 8.676190 9.931048 0.000000 9.569923 4.164252 1.407343 1.244988 3.034097 1.406037 5.445976 4.421437 6.813766 5.357830 2.499958 4.978677 7.873408 6.646320 7.785045 2.452817 0.000000 11.826107 7.065156 2.492158 3.360570 5.998522 4.358889 8.237828 7.378487 9.628311 7.865976 5.548508 7.981131 10.548248 8.958908 10.233930 1.530647 3.212824 0.000000 5.082817 4.570192 8.488281 7.103391 4.180649 6.345757 2.191353 2.782307 1.095438 3.445854 4.958090 2.783492 2.158029 3.924027 3.416210 9.642119 7.203341 10.109874 0.000000 5.109189 5.019713 5.869810 3.715059 2.433515 4.510408 2.168333 2.682771 3.430453 1.094180 3.706380 4.072736 3.922965 2.181081 3.429099 6.512226 4.473917 6.853643 4.344710 0.000000 7.217263 2.506480 7.140396 6.349430 3.411341 4.895804 2.985911 2.241193 2.973372 4.377099 3.566723 1.087067 4.337412 5.403799 5.370511 8.481233 6.057103 9.043526 2.311971 4.840544 0.000000 3.025135 6.945950 10.273323 8.497854 5.924235 8.305268 3.454624 4.713406 2.178556 3.922551 6.978075 5.152384 1.093659 3.449309 2.180755 11.232898 8.898240 11.605035 2.485818 5.016624 4.797085 0.000000 3.032932 7.276068 8.266877 5.982926 4.874983 7.029505 3.454804 4.676847 3.922381 2.178111 6.177566 5.971750 3.450307 1.093634 2.180566 8.717059 6.901321 8.932652 5.017632 2.519586 6.432211 4.352038 0.000000 10.330240 2.853151 2.260915 3.228075 3.305497 1.021984 5.707682 4.338804 6.874446 6.116859 2.083641 4.283609 8.148210 7.517043 8.410668 3.753846 2.056001 4.513703 6.948305 5.506351 5.236061 9.051862 8.025527 0.000000 11.062556 6.668494 2.118908 2.478295 5.354177 3.898017 7.551472 6.758058 8.962443 7.110984 5.023362 7.459196 9.845269 8.185459 9.485739 1.104276 2.568108 2.189551 9.494186 6.070483 8.540069 10.916230 8.135369 4.232057 0.000000 12.577065 6.955100 2.050986 3.789048 6.301534 4.272951 8.694413 7.676437 10.071157 8.474353 5.619085 8.106407 11.095160 9.660517 10.895545 1.101557 3.281067 2.198301 10.454149 7.492417 9.152841 12.134973 9.722933 4.168388 1.808305 0.000000 12.486906 8.143769 3.444051 4.167235 6.964519 5.405583 9.135711 8.355462 10.539113 8.651012 6.586898 9.021562 11.392347 9.661642 10.981827 2.168171 4.186362 1.105866 11.074735 7.603295 10.091805 12.463491 9.530911 5.569280 2.550502 2.538393 0.000000 12.421303 7.041101 2.729949 4.042076 6.338004 4.501542 8.632584 7.663727 9.981721 8.403412 5.726096 8.110498 10.976255 9.555157 10.769423 2.184493 3.620365 1.103664 10.371709 7.450024 9.135446 12.003339 9.613717 4.452907 3.107622 2.552876 1.789585 0.000000 10.923952 6.802469 2.802203 2.885224 5.442967 4.187738 7.525972 6.790478 8.908134 7.068770 5.187573 7.510713 9.755787 8.100746 9.382293 2.181667 3.025630 1.102891 9.450724 6.058978 8.568806 10.814899 8.040436 4.548585 2.514510 3.110991 1.788014 1.797018 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5441766 0.0941973 0.0809665</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 44648 LenC2= 7573 LenP2D= 24026.</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= 211 RedAO= T EigKep= 7.16D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">-1133.85111448401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.46208962023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.389024863781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.07664805834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.614558438109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21710815372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140460095375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24591497056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028806816847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25237834752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006463376957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25320057335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000822225828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25326830766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067734314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327616852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007860856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327758871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001420191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327783390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327788729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327789412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327789554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327789570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25327789572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1134.25327790</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">1.121667290497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.225992514705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.685920787333e+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=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   402653184 MDV=   152368321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   152368321 LenY=   152323359</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=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.49658371e+00 1.10575157e+00 7.31088927e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015622816 -0.010612326 -0.004002064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021991433 0.036817615 0.012297595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005634795 0.015348673 -0.001102491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034785889 -0.057638223 0.005953747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129036 -0.002444764 0.001513454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005163152 -0.006525482 -0.004242768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008491000 0.009131784 0.002370800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006802990 -0.024655452 -0.005209302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122990 0.003887785 0.000441116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009558087 -0.005220890 0.002397048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004978562 -0.008643945 -0.002173233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012428808 0.000398678 -0.003148558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007488646 0.008109848 -0.002706594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003127467 -0.009785338 0.001875530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167225 -0.000263712 0.000120473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008413991 0.005956162 0.005982712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021602709 0.063315969 -0.001047752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003938674 -0.008453574 -0.009159380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210695 0.003306920 -0.001318346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298472 0.002155788 -0.000599489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004565666 0.005312254 0.001615932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002197024 0.000027303 -0.000975779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000840370 -0.001702508 0.000019896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621437 -0.007365126 0.000446052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095601 -0.002181039 -0.000768609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071579 -0.008625085 -0.000134477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004621566 -0.003427158 0.001027656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002779830 0.004347933 -0.001422342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631586 -0.000572091 0.001949174</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063315969</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012623876</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">-1134.26631481291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638785581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073042899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638739395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000461859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638811978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000725826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638821128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638822314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638822380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638822391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26638822391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1134.26638822</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">1.120912103981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.193205785980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669965648907e+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=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   402653184 MDV=   152368321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   152368321 LenY=   152323359</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=  22366 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="211">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211</array>
                     <array dataType="xsd:string" dictRef="x:label" size="211">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 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 V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="211">-88.137081 -18.814854 -18.767453 -14.074459 -14.016380 -10.067749 -10.020152 -9.966300 -9.963529 -9.961228 -9.944140 -9.931657 -9.923230 -9.922015 -9.919951 -9.912826 -9.900070 -7.738363 -5.760248 -5.756095 -5.749522 -1.025670 -0.946011 -0.925553 -0.874246 -0.801687 -0.754545 -0.748191 -0.719582 -0.700941 -0.690345 -0.659490 -0.619344 -0.584044 -0.569974 -0.554740 -0.548579 -0.511884 -0.494628 -0.478833 -0.463394 -0.437184 -0.423520 -0.419612 -0.413474 -0.404580 -0.400441 -0.394507 -0.385968 -0.382374 -0.370890 -0.356549 -0.351721 -0.346964 -0.337580 -0.321071 -0.316407 -0.310725 -0.305961 -0.279978 -0.264999 -0.261089 -0.256446 -0.252713 -0.239147 -0.231411 -0.229601 -0.196668 -0.082780 -0.059399 -0.047642 -0.047059 -0.042752 -0.007540 0.014114 0.023898 0.045491 0.047853 0.057281 0.060666 0.067908 0.087414 0.097159 0.099683 0.107795 0.108726 0.129041 0.145178 0.148746 0.154500 0.160436 0.163786 0.176226 0.180312 0.184389 0.189845 0.198482 0.204235 0.219760 0.228442 0.236394 0.239799 0.252096 0.258678 0.262046 0.268648 0.283830 0.285713 0.294982 0.299910 0.304610 0.308993 0.325165 0.327588 0.329913 0.340659 0.349483 0.351857 0.356538 0.363655 0.367141 0.377018 0.386406 0.394361 0.398178 0.401111 0.413030 0.418176 0.418990 0.428647 0.437582 0.445449 0.457311 0.459968 0.479929 0.490180 0.495150 0.500741 0.531846 0.547689 0.550364 0.558627 0.569820 0.577878 0.592832 0.609510 0.630827 0.638983 0.640488 0.660628 0.684815 0.714836 0.723662 0.740991 0.756609 0.771544 0.781483 0.791137 0.803805 0.834792 0.838823 0.877623 0.889594 0.904253 0.925091 0.935766 0.944651 0.963587 0.976264 0.997973 1.007090 1.039325 1.049431 1.069187 1.072252 1.085277 1.108718 1.159218 1.170529 1.200150 1.233716 1.260445 1.279583 1.353707 1.382836 1.444673 1.475981 1.649522 1.692097 5.068770 5.094827 5.184658 7.370187 7.538016 22.274078 22.371644 22.431392 22.463854 22.480181 22.560055 22.573203 22.605105 22.623790 22.694596 22.703987 22.770584 31.438919 31.533536 41.497448 41.516757 191.660169</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="211">121.095958 29.116368 29.117066 22.044614 22.044957 15.959038 15.956071 15.959858 15.957376 15.954960 15.953829 15.954101 15.954704 15.954521 15.954659 15.954172 15.956825 18.392393 17.454685 17.459754 17.471108 2.408727 2.758600 1.988374 2.002653 1.386188 1.047132 2.162844 1.523547 1.526286 1.620113 1.689691 1.838567 1.534078 1.617299 1.546734 1.646612 1.545179 1.731757 1.294722 1.506808 1.401431 1.349608 1.381144 1.447225 1.891700 1.545343 1.450769 1.233405 1.647240 1.357900 1.327278 1.742171 1.067470 1.440060 1.422613 1.401507 1.582048 1.397141 1.366175 2.234442 1.538767 2.047497 0.891280 1.140511 2.265118 1.382173 1.461110 1.674767 1.862544 1.476760 1.746623 1.721848 2.166702 2.486708 1.830239 0.983875 1.413420 0.308461 0.357137 1.760528 1.381291 1.251207 1.293896 1.768950 1.160775 1.921469 1.915049 0.930151 1.373098 1.210574 1.226304 1.316070 1.500532 1.336349 1.302592 1.652775 1.071537 1.905590 1.294598 1.164416 1.537752 1.520510 1.301081 1.518380 1.578264 1.449373 1.624195 1.592085 1.554634 1.380615 1.953309 1.830572 1.411839 1.650116 1.852184 1.613688 1.458014 1.799899 1.682728 1.567540 1.650351 2.136455 1.680307 1.852790 2.134134 2.190662 1.628354 1.863139 2.597723 2.040011 2.496069 1.243510 2.182386 1.473356 2.404488 1.792960 2.729086 2.514735 2.438160 2.022908 2.397810 2.520294 2.447021 2.682823 2.786590 2.301223 2.308675 2.940135 2.019329 2.640972 2.264068 2.634778 2.374262 2.612191 2.172896 2.397613 2.630860 2.518786 2.877639 2.790101 2.662058 2.959159 2.860845 2.782244 2.893593 3.037859 2.892016 2.915370 2.959474 2.739921 2.873563 2.985418 2.577465 2.630614 2.576536 2.641903 2.838708 2.820648 3.026827 2.690786 2.908680 2.866457 3.289181 3.136424 3.193567 3.728963 5.103460 5.209599 13.838635 13.890795 13.871334 24.510107 8.634086 57.404489 57.395270 57.401137 57.403006 57.405973 57.406366 57.399005 57.380726 57.402387 57.396515 57.392833 57.380738 80.074070 80.070184 105.847380 105.845343 495.259608</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.120912103981D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3674.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T11:49:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br S O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.015815 0.294934 -0.298190 -0.171688 -0.017664 -0.380910 0.372095 0.325421 -0.374004 -0.365070 -0.243039 -0.717583 -0.193543 -0.187354 -0.227218 -0.250744 0.266619 -0.685926 0.237474 0.285416 0.288647 0.250831 0.253145 0.351321 0.230178 0.221125 0.224914 0.229380 0.265617</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.06775 -10.02015 -9.96630 -9.96353 -9.96123 -9.94414 -9.93166 -9.92323 -9.92201 -9.91995 -9.91283 -9.90007 -7.73836 -5.76025 -5.75610 -5.74952 -1.02567 -0.94601 -0.92555 -0.87425 -0.80169 -0.75454 -0.74819 -0.71958 -0.70094 -0.69035 -0.65949 -0.61934 -0.58404 -0.56997 -0.55474 -0.54858 -0.51188 -0.49463 -0.47883 -0.46339 -0.43718 -0.42352 -0.41961 -0.41347 -0.40458 -0.40044 -0.39451 -0.38597 -0.38237 -0.37089 -0.35655 -0.35172 -0.34696 -0.33758 -0.32107 -0.31641 -0.31072 -0.30596 -0.27998 -0.26500 -0.26109 -0.25645 -0.25271 -0.23915 -0.23141 -0.22960 -0.19667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08278 -0.05940 -0.04764 -0.04706 -0.04275 -0.00754 0.01411 0.02390 0.04549 0.04785 0.05728 0.06067 0.06791 0.08741 0.09716 0.09968 0.10780 0.10873 0.12904 0.14518 0.14875 0.15450 0.16044 0.16379 0.17623 0.18031 0.18439 0.18985 0.19848 0.20424 0.21976 0.22844 0.23639 0.23980 0.25210 0.25868 0.26205 0.26865 0.28383 0.28571 0.29498 0.29991 0.30461 0.30899 0.32517 0.32759 0.32991 0.34066 0.34948 0.35186 0.35654 0.36365 0.36714 0.37702 0.38641 0.39436 0.39818 0.40111 0.41303 0.41818 0.41899 0.42865 0.43758 0.44545 0.45731 0.45997 0.47993 0.49018 0.49515 0.50074 0.53185 0.54769 0.55036 0.55863 0.56982 0.57788 0.59283 0.60951 0.63083 0.63898 0.64049 0.66063 0.68482 0.71484 0.72366 0.74099 0.75661 0.77154 0.78148 0.79114 0.80380 0.83479 0.83882 0.87762 0.88959 0.90425 0.92509 0.93577 0.94465 0.96359 0.97626 0.99797 1.00709 1.03932 1.04943 1.06919 1.07225 1.08528 1.10872 1.15922 1.17053 1.20015 1.23372 1.26045 1.27958 1.35371 1.38284 1.44467 1.47598 1.64952 1.69210 5.06877 5.09483 5.18466 7.37019 7.53802 22.27408 22.37164 22.43139 22.46385 22.48018 22.56006 22.57320 22.60510 22.62379 22.69460 22.70399 22.77058 31.43892 31.53354 41.49745 41.51676 191.66017</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="211">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="211">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|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|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="211">-88.13708 -18.81485 -18.76745 -14.07446 -14.01638 -10.06775 -10.02015 -9.96630 -9.96353 -9.96123 -9.94414 -9.93166 -9.92323 -9.92201 -9.91995 -9.91283 -9.90007 -7.73836 -5.76025 -5.75610 -5.74952 -1.02567 -0.94601 -0.92555 -0.87425 -0.80169 -0.75454 -0.74819 -0.71958 -0.70094 -0.69035 -0.65949 -0.61934 -0.58404 -0.56997 -0.55474 -0.54858 -0.51188 -0.49463 -0.47883 -0.46339 -0.43718 -0.42352 -0.41961 -0.41347 -0.40458 -0.40044 -0.39451 -0.38597 -0.38237 -0.37089 -0.35655 -0.35172 -0.34696 -0.33758 -0.32107 -0.31641 -0.31072 -0.30596 -0.27998 -0.26500 -0.26109 -0.25645 -0.25271 -0.23915 -0.23141 -0.22960 -0.19667 -0.08278 -0.05940 -0.04764 -0.04706 -0.04275 -0.00754 0.01411 0.02390 0.04549 0.04785 0.05728 0.06067 0.06791 0.08741 0.09716 0.09968 0.10780 0.10873 0.12904 0.14518 0.14875 0.15450 0.16044 0.16379 0.17623 0.18031 0.18439 0.18985 0.19848 0.20424 0.21976 0.22844 0.23639 0.23980 0.25210 0.25868 0.26205 0.26865 0.28383 0.28571 0.29498 0.29991 0.30461 0.30899 0.32517 0.32759 0.32991 0.34066 0.34948 0.35186 0.35654 0.36365 0.36714 0.37702 0.38641 0.39436 0.39818 0.40111 0.41303 0.41818 0.41899 0.42865 0.43758 0.44545 0.45731 0.45997 0.47993 0.49018 0.49515 0.50074 0.53185 0.54769 0.55036 0.55863 0.56982 0.57788 0.59283 0.60951 0.63083 0.63898 0.64049 0.66063 0.68482 0.71484 0.72366 0.74099 0.75661 0.77154 0.78148 0.79114 0.80380 0.83479 0.83882 0.87762 0.88959 0.90425 0.92509 0.93577 0.94465 0.96359 0.97626 0.99797 1.00709 1.03932 1.04943 1.06919 1.07225 1.08528 1.10872 1.15922 1.17053 1.20015 1.23372 1.26045 1.27958 1.35371 1.38284 1.44467 1.47598 1.64952 1.69210 5.06877 5.09483 5.18466 7.37019 7.53802 22.27408 22.37164 22.43139 22.46385 22.48018 22.56006 22.57320 22.60510 22.62379 22.69460 22.70399 22.77058 31.43892 31.53354 41.49745 41.51676 191.66017</array>
                        <matrix cols="211"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br S O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.005370 0.247691 -0.313025 -0.208399 -0.001634 -0.355228 0.351321 0.360605 -0.351012 -0.361661 -0.240952 -0.693070 -0.194609 -0.189613 -0.215011 -0.252395 0.267174 -0.660110 0.221772 0.297198 0.268897 0.249408 0.251964 0.351344 0.238819 0.226155 0.219960 0.226361 0.252679</array>
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                            dictRef="x:d"
                            size="3">-1.61983422e+00 1.11723301e+00 1.39364805e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.3661 -113.3062 -125.3594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0532 -0.5249 0.5216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6445 0.7044 -11.3488 11.0532 -0.5249 0.5216</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-284.2687 -3.9990 -1.1105 -35.6051 11.4794 11.5626 -49.4027 -8.2448 0.3684 -1.7586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9439.6347 -2310.0639 -323.9013 935.5379 329.3404 518.5749 -175.1007 382.8723 -196.6946 -1954.5530 -1783.5063 -471.2094 -80.7665 113.6672 174.0120</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">-1134.2663882</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.822E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.662E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.9138936,0.5236888,-8.4375824,8.2177708,-0.3902865,0.3878022</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11Br1N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6198342 1.117233 0.1393648</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="5.89360697"
                        y3="-2.32595851"
                        z3="-0.67406189">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000743 0.000000215 -0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000047536 0.000012511 0.000004935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013506 0.000008584 -0.000003286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015554 -0.000025668 -0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009488 -0.000001449 0.000018519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032891 0.000021571 0.000013025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019164 0.000008451 0.000006438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039330 -0.000007658 -0.000021876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019831 -0.000003930 -0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001780 0.000012406 0.000003335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028797 -0.000041640 -0.000026140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000070064 0.000052562 0.000015933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002385 0.000004621 0.000002774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001892 -0.000003205 -0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000104 -0.000001243 -0.000000577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013240 -0.000021519 0.000001206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032690 0.000017631 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003514 0.000013460 -0.000004548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002526 0.000001747 0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000751 -0.000005821 -0.000001875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025931 -0.000022179 -0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000517 0.000001688 -0.000001101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000227 -0.000001164 -0.000000626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002703 -0.000007768 -0.000002731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010500 -0.000001581 0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002640 -0.000001463 -0.000001656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007243 -0.000009440 0.000003000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004738 -0.000002677 0.000002845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002410 0.000002957 -0.000000522</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.9544142"
                        y3="3.20310621"
                        z3="0.45492721"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.75014007"
                        y3="-0.00331161"
                        z3="0.63232416"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78738945"
                        y3="-1.28998781"
                        z3="0.36127246"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44371902"
                        y3="0.57976726"
                        z3="0.19568398"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.79699424"
                        y3="1.09368302"
                        z3="0.47791151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01931009"
                        y3="0.42485911"
                        z3="-0.0651162"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80268997"
                        y3="1.24213281"
                        z3="0.12196109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3137555"
                        y3="1.00368046"
                        z3="-0.15483566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.89593321"
                        y3="-0.98821369"
                        z3="-0.15861426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.44536682"
                        y3="1.40542436"
                        z3="0.36308523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73266572"
                        y3="2.6256772"
                        z3="0.23691555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45741686"
                        y3="0.19955476"
                        z3="-0.33378033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.03189355"
                        y3="-1.80505256"
                        z3="-0.33758077"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.30256148"
                        y3="-1.20040328"
                        z3="-0.42373628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.57343651"
                        y3="-1.24927984"
                        z3="0.61933004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.36477627"
                        y3="-0.19260339"
                        z3="0.47247851"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.91329853"
                        y3="-1.66690588"
                        z3="-0.81348574"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.44475731"
                        y3="2.08909455"
                        z3="-0.08629237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89773172"
                        y3="-1.43073018"
                        z3="-0.0878772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.53536254"
                        y3="3.35829898"
                        z3="0.21126968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.44982731"
                        y3="0.65405042"
                        z3="-0.40194105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92574307"
                        y3="-2.89125643"
                        z3="-0.40779185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.46680319"
                        y3="1.85757032"
                        z3="0.5887412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.01424425"
                        y3="-2.04160039"
                        z3="1.14749388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.46949434"
                        y3="-0.96926685"
                        z3="1.19561215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.59087512"
                        y3="-2.54066628"
                        z3="-0.79421381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.42086673"
                        y3="-0.84940396"
                        z3="-1.35398434"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.00203755"
                        y3="-1.95215879"
                        z3="-1.36539492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.10959999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11BrN2O2S)]</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="5.89361"
                        y3="-2.32596"
                        z3="-0.67406"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.95441"
                        y3="3.20311"
                        z3="0.45493"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.75014"
                        y3="-0.00331"
                        z3="0.63232"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78739"
                        y3="-1.28999"
                        z3="0.36127"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44372"
                        y3="0.57977"
                        z3="0.19568"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.79699"
                        y3="1.09368"
                        z3="0.47791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01931"
                        y3="0.42486"
                        z3="-0.06512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80269"
                        y3="1.24213"
                        z3="0.12196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.31376"
                        y3="1.00368"
                        z3="-0.15484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.89593"
                        y3="-0.98821"
                        z3="-0.15861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.44537"
                        y3="1.40542"
                        z3="0.36309"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73267"
                        y3="2.62568"
                        z3="0.23692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45742"
                        y3="0.19956"
                        z3="-0.33378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.03189"
                        y3="-1.80505"
                        z3="-0.33758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.30256"
                        y3="-1.2004"
                        z3="-0.42374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.57344"
                        y3="-1.24928"
                        z3="0.61933"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.36478"
                        y3="-0.1926"
                        z3="0.47248"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.9133"
                        y3="-1.66691"
                        z3="-0.81349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.44476"
                        y3="2.08909"
                        z3="-0.08629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89773"
                        y3="-1.43073"
                        z3="-0.08788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.53536"
                        y3="3.3583"
                        z3="0.21127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.44983"
                        y3="0.65405"
                        z3="-0.40194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92574"
                        y3="-2.89126"
                        z3="-0.40779"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4668"
                        y3="1.85757"
                        z3="0.58874"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.01424"
                        y3="-2.0416"
                        z3="1.14749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.46949"
                        y3="-0.96927"
                        z3="1.19561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.59088"
                        y3="-2.54067"
                        z3="-0.79421"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.42087"
                        y3="-0.8494"
                        z3="-1.35398"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.00204"
                        y3="-1.95216"
                        z3="-1.3654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C12H11BrN2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.10959999999983</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/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/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-744.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=000260050-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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">0.000098 0.000036 0.098410 0.032036</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">-9.235949e-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">1268.0616461592</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">483</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="5.893607"
                                 y3="-2.325959"
                                 z3="-0.674062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.954414"
                                 y3="3.203106"
                                 z3="0.454927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.75014"
                                 y3="-0.003312"
                                 z3="0.632324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.787389"
                                 y3="-1.289988"
                                 z3="0.361272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.443719"
                                 y3="0.579767"
                                 z3="0.195684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.796994"
                                 y3="1.093683"
                                 z3="0.477912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.01931"
                                 y3="0.424859"
                                 z3="-0.065116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80269"
                                 y3="1.242133"
                                 z3="0.121961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.313755"
                                 y3="1.00368"
                                 z3="-0.154836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.895933"
                                 y3="-0.988214"
                                 z3="-0.158614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.445367"
                                 y3="1.405424"
                                 z3="0.363085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.732666"
                                 y3="2.625677"
                                 z3="0.236916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.457417"
                                 y3="0.199555"
                                 z3="-0.33378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.031894"
                                 y3="-1.805053"
                                 z3="-0.337581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.302561"
                                 y3="-1.200403"
                                 z3="-0.423736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.573437"
                                 y3="-1.24928"
                                 z3="0.61933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.364776"
                                 y3="-0.192603"
                                 z3="0.472479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.913299"
                                 y3="-1.666906"
                                 z3="-0.813486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.444757"
                                 y3="2.089095"
                                 z3="-0.086292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.897732"
                                 y3="-1.43073"
                                 z3="-0.087877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.535363"
                                 y3="3.358299"
                                 z3="0.21127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.449827"
                                 y3="0.65405"
                                 z3="-0.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.925743"
                                 y3="-2.891256"
                                 z3="-0.407792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.466803"
                                 y3="1.85757"
                                 z3="0.588741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.014244"
                                 y3="-2.0416"
                                 z3="1.147494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.469494"
                                 y3="-0.969267"
                                 z3="1.195612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.590875"
                                 y3="-2.540666"
                                 z3="-0.794214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.420867"
                                 y3="-0.849404"
                                 z3="-1.353984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.002038"
                                 y3="-1.952159"
                                 z3="-1.365395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.10959999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.873588 0.000000 10.972269 4.971933 0.000000 8.803684 4.853500 2.362498 0.000000 7.025767 2.685130 4.367596 3.002697 0.000000 9.409970 2.800945 2.245444 2.386542 2.425215 0.000000 4.790406 4.102699 6.818739 5.121217 2.481638 4.892749 0.000000 6.267565 2.653996 5.713626 4.399724 1.413400 3.620285 1.477531 0.000000 4.244023 4.840098 8.164561 6.538443 3.797523 6.144080 1.420800 2.537503 0.000000 4.246957 5.105690 6.765050 4.721743 2.838673 5.173299 1.421527 2.499670 2.444969 0.000000 8.298158 1.865779 3.602576 3.011025 1.308828 1.391856 3.626134 2.266840 4.804049 4.143182 0.000000 7.209986 1.796439 6.093365 5.266753 2.360366 3.855332 2.567153 1.390076 3.073494 3.817046 2.499753 0.000000 2.925176 6.239495 9.260325 7.428933 4.944292 7.354236 2.463191 3.827754 1.409468 2.828901 6.064866 4.481689 0.000000 2.928133 6.449835 8.046555 5.883684 4.248720 6.560765 2.464157 3.803403 2.828749 1.410554 5.553734 5.024725 2.459793 0.000000 1.964934 6.913662 9.192371 7.133839 5.106844 7.515283 2.825477 4.302658 2.430643 2.430467 6.359882 5.274419 1.411366 1.409829 0.000000 11.589875 6.417643 1.493460 2.798270 5.462499 3.635672 7.805192 6.863637 9.200943 7.514309 4.914680 7.411374 10.179665 8.676191 9.931048 0.000000 9.569923 4.164252 1.407343 1.244989 3.034097 1.406036 5.445976 4.421437 6.813765 5.357829 2.499958 4.978677 7.873407 6.646321 7.785045 2.452818 0.000000 11.826108 7.065156 2.492158 3.360571 5.998522 4.358889 8.237829 7.378487 9.628311 7.865976 5.548509 7.981132 10.548248 8.958909 10.233930 1.530647 3.212825 0.000000 5.082818 4.570191 8.488281 7.103391 4.180649 6.345757 2.191353 2.782307 1.095439 3.445855 4.958090 2.783491 2.158030 3.924027 3.416210 9.642120 7.203340 10.109875 0.000000 5.109189 5.019713 5.869810 3.715059 2.433515 4.510408 2.168332 2.682771 3.430452 1.094180 3.706380 4.072736 3.922965 2.181082 3.429098 6.512227 4.473917 6.853644 4.344710 0.000000 7.217264 2.506480 7.140397 6.349430 3.411341 4.895804 2.985911 2.241193 2.973372 4.377100 3.566724 1.087067 4.337412 5.403799 5.370510 8.481234 6.057103 9.043527 2.311970 4.840543 0.000000 3.025135 6.945949 10.273323 8.497853 5.924235 8.305268 3.454624 4.713406 2.178556 3.922550 6.978075 5.152384 1.093659 3.449309 2.180755 11.232899 8.898239 11.605035 2.485819 5.016624 4.797084 0.000000 3.032932 7.276067 8.266876 5.982925 4.874983 7.029504 3.454803 4.676847 3.922380 2.178111 6.177565 5.971749 3.450307 1.093634 2.180565 8.717059 6.901321 8.932653 5.017632 2.519585 6.432211 4.352037 0.000000 10.330240 2.853151 2.260915 3.228075 3.305497 1.021984 5.707681 4.338804 6.874446 6.116859 2.083641 4.283609 8.148210 7.517043 8.410667 3.753846 2.056000 4.513703 6.948304 5.506350 5.236061 9.051862 8.025526 0.000000 11.062556 6.668494 2.118908 2.478296 5.354177 3.898017 7.551472 6.758058 8.962442 7.110984 5.023361 7.459196 9.845268 8.185459 9.485738 1.104276 2.568108 2.189552 9.494186 6.070483 8.540069 10.916229 8.135369 4.232057 0.000000 12.577065 6.955100 2.050985 3.789048 6.301534 4.272951 8.694413 7.676436 10.071156 8.474353 5.619085 8.106407 11.095160 9.660517 10.895544 1.101556 3.281067 2.198301 10.454149 7.492417 9.152841 12.134972 9.722933 4.168387 1.808305 0.000000 12.486906 8.143768 3.444050 4.167235 6.964519 5.405583 9.135711 8.355462 10.539112 8.651012 6.586898 9.021562 11.392347 9.661642 10.981826 2.168171 4.186362 1.105865 11.074735 7.603296 10.091805 12.463490 9.530910 5.569279 2.550502 2.538392 0.000000 12.421303 7.041101 2.729949 4.042076 6.338004 4.501543 8.632584 7.663727 9.981720 8.403412 5.726096 8.110498 10.976256 9.555157 10.769423 2.184492 3.620366 1.103663 10.371709 7.450024 9.135446 12.003339 9.613717 4.452907 3.107622 2.552875 1.789584 0.000000 10.923953 6.802469 2.802202 2.885224 5.442967 4.187738 7.525973 6.790478 8.908134 7.068770 5.187573 7.510713 9.755788 8.100747 9.382293 2.181667 3.025631 1.102891 9.450724 6.058979 8.568807 10.814899 8.040436 4.548585 2.514510 3.110990 1.788013 1.797018 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11BrN2O2S</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="-5.526099"
                                 y3="-1.137546"
                                 z3="0.000485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.286987"
                                 y3="3.068343"
                                 z3="0.082686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.43546"
                                 y3="-0.760226"
                                 z3="-0.303704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.255021"
                                 y3="-1.669034"
                                 z3="-0.337592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.286038"
                                 y3="0.580782"
                                 z3="-0.058976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.709073"
                                 y3="0.663758"
                                 z3="-0.119646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.177179"
                                 y3="0.871021"
                                 z3="0.02378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.179638"
                                 y3="1.455934"
                                 z3="0.028698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.347249"
                                 y3="1.672092"
                                 z3="0.112614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32207"
                                 y3="-0.539765"
                                 z3="-0.073318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.432128"
                                 y3="1.212732"
                                 z3="-0.046829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.510432"
                                 y3="2.803473"
                                 z3="0.112513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.629506"
                                 y3="1.086965"
                                 z3="0.106037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.599105"
                                 y3="-1.138751"
                                 z3="-0.081167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.740869"
                                 y3="-0.316667"
                                 z3="0.009229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.013534"
                                 y3="-2.132891"
                                 z3="-0.413461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.03022"
                                 y3="-0.698059"
                                 z3="-0.258412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.144977"
                                 y3="-2.784275"
                                 z3="0.965416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.271726"
                                 y3="2.762309"
                                 z3="0.188177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.418945"
                                 y3="-1.153576"
                                 z3="-0.142818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.144408"
                                 y3="3.667695"
                                 z3="0.190107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.524552"
                                 y3="1.711644"
                                 z3="0.175024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.699256"
                                 y3="-2.225164"
                                 z3="-0.15674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.513971"
                                 y3="1.292318"
                                 z3="-0.080874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.367661"
                                 y3="-2.730326"
                                 z3="-1.080802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.992517"
                                 y3="-1.96047"
                                 z3="-0.888107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.650998"
                                 y3="-3.762601"
                                 z3="0.866636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.743802"
                                 y3="-2.153947"
                                 z3="1.645246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.15228"
                                 y3="-2.955817"
                                 z3="1.414298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.10959999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5441766 0.0941973 0.0809665</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= 8911 NPrTT= 44648 LenC2= 7573 LenP2D= 24026.</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= 211 RedAO= T EigKep= 7.16D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">-1133.86401603163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.31914990773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.544866123906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.95189646086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.632746553133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24624691931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294350458454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.25470930526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008462385947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26465752654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009948221283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26619825254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001540725993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26642000466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221752125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26644784770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027843039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645490094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007053244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645639511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001494162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645667312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645669651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645669817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645669868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645669872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.26645669871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1134.26645670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120912043319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.193205577421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669965431244e+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=255049166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155047 IEndB=      155047 NGot=   402653184 MDV=   152367977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   152367977 LenY=   152323015</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=  22366 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652679 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=254903054.</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= 22366 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 6.06D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 88 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 2.14D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.07D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.73D-03 5.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 3.37D-07 7.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 3.39D-11 7.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 4.16D-15 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.15D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 with 90 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 201.43 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">316.841 16.855 208.486 -2.085 6.201 78.957</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">514.439 69.681 459.991 -4.957 22.470 116.277</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">PT1618.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T11:56:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.13707 -18.81486 -18.76747 -14.07446 -14.01636 -10.06776 -10.02014 -9.96630 -9.96353 -9.96123 -9.94414 -9.93166 -9.92323 -9.92202 -9.91995 -9.91283 -9.90007 -7.73836 -5.76024 -5.75609 -5.74952 -1.02568 -0.94602 -0.92555 -0.87425 -0.80169 -0.75454 -0.74819 -0.71958 -0.70094 -0.69035 -0.65949 -0.61935 -0.58404 -0.56998 -0.55474 -0.54858 -0.51188 -0.49463 -0.47883 -0.46339 -0.43719 -0.42352 -0.41961 -0.41347 -0.40459 -0.40044 -0.39451 -0.38597 -0.38237 -0.37089 -0.35655 -0.35173 -0.34697 -0.33758 -0.32107 -0.31641 -0.31073 -0.30596 -0.27998 -0.26501 -0.26109 -0.25646 -0.25274 -0.23915 -0.23141 -0.22960 -0.19667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08278 -0.05940 -0.04764 -0.04705 -0.04275 -0.00755 0.01411 0.02390 0.04550 0.04786 0.05727 0.06068 0.06791 0.08740 0.09714 0.09967 0.10780 0.10873 0.12904 0.14518 0.14874 0.15449 0.16043 0.16379 0.17623 0.18030 0.18438 0.18984 0.19848 0.20424 0.21974 0.22842 0.23640 0.23976 0.25210 0.25865 0.26203 0.26863 0.28383 0.28570 0.29499 0.29990 0.30460 0.30897 0.32518 0.32758 0.32991 0.34068 0.34949 0.35184 0.35654 0.36365 0.36718 0.37702 0.38641 0.39434 0.39817 0.40112 0.41303 0.41819 0.41899 0.42864 0.43760 0.44550 0.45729 0.46000 0.47992 0.49017 0.49515 0.50074 0.53188 0.54770 0.55037 0.55865 0.56983 0.57788 0.59284 0.60950 0.63082 0.63902 0.64049 0.66067 0.68483 0.71484 0.72366 0.74101 0.75660 0.77154 0.78150 0.79114 0.80380 0.83479 0.83885 0.87764 0.88959 0.90423 0.92509 0.93573 0.94467 0.96357 0.97625 0.99797 1.00710 1.03934 1.04943 1.06918 1.07226 1.08527 1.10871 1.15922 1.17050 1.20016 1.23371 1.26044 1.27958 1.35369 1.38282 1.44467 1.47599 1.64946 1.69209 5.06879 5.09482 5.18468 7.37018 7.53796 22.27408 22.37163 22.43140 22.46385 22.48018 22.56005 22.57320 22.60511 22.62379 22.69459 22.70399 22.77058 31.43892 31.53355 41.49744 41.51674 191.66018</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br S O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.005329 0.247660 -0.313016 -0.208369 -0.001647 -0.355206 0.351306 0.360632 -0.351013 -0.361680 -0.240915 -0.693076 -0.194578 -0.189570 -0.215041 -0.252378 0.267071 -0.660145 0.221778 0.297227 0.268902 0.249399 0.251960 0.351360 0.238818 0.226169 0.219968 0.226369 0.252685</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br S O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.005329 0.247660 -0.313016 -0.208369 -0.001647 -0.003847 0.351306 0.360632 -0.129235 -0.064453 -0.240915 -0.424174 0.054822 0.062390 -0.215041 0.212609 0.267071 0.038877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80242372e+00 7.93438354e-01 1.18960345e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16841118e+02 1.68545683e+01 2.08485839e+02 -2.08475730e+00 6.20087177e+00 7.89570736e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5510 -1.5603 0.0016 0.0017 0.0021 4.8187 18.1241 28.9159 37.9157</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">17.9127 28.8820 37.9058 43.6919 52.5474 68.7803 104.4907 119.4696 156.5099 179.4898 207.9627 235.6685 257.3881 266.6385 285.4645 308.9760 324.4221 401.4953 408.2531 412.7542 463.0269 487.3622 544.9092 550.4345 610.9559 623.5309 635.8326 663.6458 679.1307 700.9222 709.8045 720.5938 754.2489 793.1426 805.1720 825.7431 855.0729 857.3597 902.5041 926.5588 958.1582 992.9321 996.4630 1019.6919 1042.6695 1062.0553 1094.4642 1110.6685 1132.1778 1157.8663 1169.6919 1190.8515 1201.4492 1281.3898 1292.3742 1307.2432 1356.4007 1366.0270 1390.6878 1397.6617 1455.9405 1457.9063 1462.8422 1483.4089 1488.2385 1518.1983 1573.2238 1593.1575 1609.2370 1690.8109 2993.5109 3030.6682 3089.1630 3094.0278 3120.2067 3139.8247 3157.1458 3170.9498 3175.9412 3245.1933 3553.5437</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.2173 3.8007 6.5799 8.4577 5.7285 3.9669 5.8118 5.2246 7.7549 4.5641 2.1528 2.7602 7.2630 6.1639 3.2396 6.5566 4.6703 8.6699 2.9005 3.7021 5.1256 3.4172 5.3142 11.5999 1.3263 7.0125 5.5524 3.9080 7.3839 6.5466 2.1081 5.2071 1.9219 4.6327 1.2625 1.4065 6.1829 1.4416 4.4606 5.3269 1.3717 5.0185 1.3521 3.2926 2.9829 2.3240 2.2038 1.4222 5.4144 1.7402 1.9341 1.1356 1.9970 1.1101 1.5834 2.7751 1.2381 6.4359 1.2327 3.5728 2.6137 1.0875 1.0497 1.0933 1.6512 5.9648 7.7999 7.2735 8.0550 8.5180 1.0361 1.0600 1.0973 1.1031 1.1061 1.0888 1.0889 1.0957 1.0974 1.0953 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0008 0.0019 0.0056 0.0095 0.0093 0.0111 0.0374 0.0439 0.1119 0.0866 0.0549 0.0903 0.2835 0.2582 0.1555 0.3688 0.2896 0.8234 0.2848 0.3716 0.6475 0.4782 0.9297 2.0707 0.2917 1.6063 1.3226 1.0141 2.0065 1.8950 0.6258 1.5930 0.6442 1.7171 0.4822 0.5650 2.6635 0.6243 2.1406 2.6945 0.7419 2.9152 0.7910 2.0171 1.9107 1.5445 1.5553 1.0337 4.0891 1.3746 1.5591 0.9489 1.6984 1.0740 1.5582 2.7941 1.3420 7.0759 1.4047 4.1121 3.2644 1.3619 1.3235 1.4175 2.1548 8.1004 11.3742 10.8771 12.2900 14.3475 5.4701 5.7365 6.1698 6.2219 6.3447 6.3243 6.3945 6.4911 6.5217 6.7964 8.0119</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)15-11-14-10(7-18-11)8-3-5-9(13)6-4-8/h3-7,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,9,10,13,14,12,7,15,8,11,17,1,5,6,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29BrSOO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s2s5s6;s2s8;s9;s10;s1s13s14;s3;s3s4s6;s16;s9;s10;s12;s13;s14;s6;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
