<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.0298"
                        y3="1.9019"
                        z3="0.1407"/>
                  <atom elementType="S" id="a2" x3="3.5521" y3="0.7656" z3="1.0591"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.7780"
                        y3="0.0356"
                        z3="-0.9452"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4855"
                        y3="-0.2361"
                        z3="-0.4855"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4595"
                        y3="0.7874"
                        z3="-0.4142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1409"
                        y3="-1.5315"
                        z3="-0.0997"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7489"
                        y3="0.5156"
                        z3="0.0429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1486"
                        y3="-1.8034"
                        z3="0.3575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0935"
                        y3="-0.7798"
                        z3="0.4287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5240"
                        y3="0.3446"
                        z3="-0.0842"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.1869"
                        y3="1.7957"
                        z3="-0.7186"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8680"
                        y3="-2.3378"
                        z3="-0.1533"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.4170"
                        y3="-2.8122"
                        z3="0.6575"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.0938"
                        y3="-1.0085"
                        z3="0.7872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
               </bondArray>
               <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.05059999999992</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/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/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-10192.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=000016481.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000016481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">79 32 14 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">78.9183361 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 0 2 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 4 5 5 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 10 4 10 5 6 7 11 8 12 9 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.89 1.5942 1.3985 1.1804 1.3949 1.3949 1.3948 1.088 1.3949 1.087 1.3949 1.3949 1.0861 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">113.2781 120.026 119.9787 119.9952 120.0044 119.7348 120.2606 120.0038 120.6612 119.3348 120.0364 119.9633 120.0004 119.9941 120.0007 120.0052 120.0021 120.9298 119.0681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8212</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2777</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">90.0754 -90.002 179.9263 0.0789 0.0037 -179.8437 -179.9285 -0.0829 -0.0058 179.8398 179.9692 -0.0037 -0.1842 179.8429 0.0079 179.974 -179.8397 0.1263 -179.9671 0.0247 0.0058 179.9976 -0.0079 -179.9999 -179.974 0.034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2556 NPrTT= 12609 LenC2= 2431 LenP2D= 8747.</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= 117 RedAO= T EigKep= 8.00D-04 NBF= 117</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117</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 9 out of a maximum of 71</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="36">0.01714 0.01879 0.02146 0.02155 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02298 0.05407 0.12623 0.15851 0.15992 0.16003 0.16010 0.18151 0.21954 0.22883 0.24078 0.25020 0.25616 0.35067 0.35147 0.35208 0.35312 0.42345 0.42793 0.46312 0.46382 0.46545 0.47036 0.51630 0.57769 1.34820</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26136310D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186769 0.00001251 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00009919 0.00000016 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="61">3.70663 3.07554 2.60521 2.28109 2.69129 2.68780 2.65638 2.06497 2.66149 2.06693 2.66627 2.67413 2.06838 2.06534 3.13348 2.08725 2.09696 2.09897 2.07057 2.09215 2.12047 2.08478 2.08486 2.11355 2.07177 2.08005 2.13137 2.11369 2.08769 2.08180 2.06698 2.10748 2.10873 3.14305 3.12790 1.56694 -1.57454 3.14045 -0.00069 -0.00125 3.14079 -3.14034 0.00091 0.00137 -3.14057 -3.14004 0.00049 0.00109 -3.14156 -0.00071 3.14127 3.14124 0.00003 3.14069 -0.00122 0.00016 3.14143 -0.00005 -3.14133 3.14116 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="61">0.00021 0.00030 -0.00003 0.00104 0.00017 0.00012 0.00009 0.00000 0.00015 -0.00001 0.00014 0.00006 0.00007 0.00003 0.00028 -0.00017 0.00005 0.00013 -0.00011 0.00004 0.00007 -0.00012 0.00003 0.00010 -0.00008 0.00002 0.00006 0.00008 -0.00001 -0.00007 -0.00003 -0.00001 0.00005 0.00001 0.00022 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="61">0.00002 0.00016 -0.00006 0.00047 0.00004 -0.00001 0.00022 0.00000 0.00019 -0.00005 0.00013 -0.00002 0.00006 0.00007 -0.00155 -0.00031 0.00010 0.00022 0.00003 0.00002 -0.00005 -0.00029 0.00017 0.00012 0.00005 0.00017 -0.00022 0.00016 0.00000 -0.00017 0.00009 -0.00005 -0.00004 0.00083 0.00366 -0.00046 0.00038 0.00078 0.00057 -0.00006 -0.00027 -0.00061 -0.00068 0.00023 0.00016 -0.00017 -0.00012 0.00005 0.00009 -0.00024 -0.00001 -0.00016 0.00007 0.00016 0.00000 0.00012 -0.00005 0.00006 0.00023 -0.00017 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="61">0.00056 0.00064 -0.00122 -0.00008 0.00049 0.00033 0.00003 -0.00002 0.00014 -0.00006 0.00019 -0.00003 0.00014 0.00004 0.00810 -0.00047 0.00031 0.00016 -0.00019 -0.00004 0.00023 -0.00032 -0.00001 0.00033 -0.00023 0.00008 0.00015 0.00030 0.00002 -0.00032 -0.00010 -0.00007 0.00018 -0.00094 0.00830 0.00088 -0.00097 -0.00096 -0.00046 0.00089 0.00139 0.00053 0.00062 -0.00133 -0.00123 0.00014 0.00005 -0.00037 -0.00045 0.00083 0.00025 0.00073 0.00016 -0.00062 -0.00005 -0.00054 0.00003 0.00009 -0.00048 0.00067 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="61">0.00058 0.00081 -0.00128 0.00038 0.00053 0.00032 0.00025 -0.00002 0.00033 -0.00011 0.00032 -0.00005 0.00020 0.00010 0.00655 -0.00079 0.00041 0.00038 -0.00016 -0.00003 0.00019 -0.00060 0.00016 0.00044 -0.00018 0.00025 -0.00007 0.00047 0.00002 -0.00049 -0.00001 -0.00013 0.00014 -0.00010 0.01196 0.00042 -0.00059 -0.00017 0.00011 0.00083 0.00111 -0.00008 -0.00006 -0.00109 -0.00107 -0.00003 -0.00007 -0.00032 -0.00036 0.00059 0.00025 0.00057 0.00022 -0.00046 -0.00006 -0.00042 -0.00002 0.00015 -0.00025 0.00050 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="61">3.70721 3.07635 2.60393 2.28147 2.69181 2.68812 2.65662 2.06496 2.66181 2.06681 2.66659 2.67408 2.06857 2.06544 3.14003 2.08647 2.09736 2.09935 2.07041 2.09212 2.12065 2.08418 2.08501 2.11399 2.07159 2.08030 2.13129 2.11416 2.08771 2.08131 2.06697 2.10735 2.10886 3.14295 3.13985 1.56736 -1.57513 3.14028 -0.00058 -0.00042 -3.14128 -3.14042 0.00085 0.00027 3.14155 -3.14007 0.00042 0.00077 3.14126 -0.00011 3.14151 -3.14138 0.00025 3.14023 -0.00128 -0.00026 3.14142 0.00010 -3.14158 -3.14153 -0.00002</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">0.001042 0.000161 0.007297 0.001873</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.109911e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 4 5 5 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 10 4 10 5 6 7 11 8 12 9 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.9615 1.6275 1.3786 1.2071 1.4242 1.4223 1.4057 1.0927 1.4084 1.0938 1.4109 1.4151 1.0945 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">179.5353 119.5909 120.1468 120.2624 118.6351 119.8711 121.4938 119.4494 119.4534 121.0972 118.7034 119.1783 122.1183 121.1057 119.6159 119.2784 118.4292 120.7497 120.8211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0837</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">89.779 -90.2145 179.9347 -0.0393 -0.0718 -180.0458 -179.9283 0.052 0.0783 180.0586 -179.9112 0.0281 0.0623 180.0017 -0.0405 179.9814 -180.0205 0.0014 179.9482 -0.07 0.0091 179.9909 -0.0029 -179.9848 -180.0247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.0298"
                                 y3="1.9019"
                                 z3="0.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.5521" y3="0.7656" z3="1.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.7780"
                                 y3="0.0356"
                                 z3="-0.9452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4855"
                                 y3="-0.2361"
                                 z3="-0.4855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4595"
                                 y3="0.7874"
                                 z3="-0.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1409"
                                 y3="-1.5315"
                                 z3="-0.0997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7489"
                                 y3="0.5156"
                                 z3="0.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1486"
                                 y3="-1.8034"
                                 z3="0.3575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0935"
                                 y3="-0.7798"
                                 z3="0.4287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5240"
                                 y3="0.3446"
                                 z3="-0.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.1869"
                                 y3="1.7957"
                                 z3="-0.7186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8680"
                                 y3="-2.3378"
                                 z3="-0.1533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.4170"
                                 y3="-2.8122"
                                 z3="0.6575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.0938"
                                 y3="-1.0085"
                                 z3="0.7872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.05059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 6.742110 0.000000 5.270408 2.774446 0.000000 4.161791 3.576762 1.398464 0.000000 2.855953 4.273643 2.419415 1.394870 0.000000 4.679676 4.272677 2.418836 1.394866 2.415924 0.000000 1.889999 5.403310 3.694017 2.415948 1.394764 2.789677 0.000000 4.161149 5.402646 3.693770 2.416063 2.789736 1.394909 2.416008 0.000000 2.855016 5.887144 4.188197 2.789733 2.415896 2.415948 1.394866 1.394870 0.000000 5.772388 1.594166 1.180389 2.157252 3.034179 3.033011 4.278209 4.277499 4.780026 0.000000 2.971827 4.266315 2.647665 2.152828 1.087952 3.400110 2.158329 3.877677 3.403619 3.139607 0.000000 5.766657 4.278481 2.662374 2.161899 3.405466 1.087045 3.876668 2.147830 3.396553 3.153154 4.303278 0.000000 5.009086 6.136277 4.570190 3.400330 3.875883 2.154204 3.400315 1.086147 2.154217 5.103625 4.963823 2.470562 0.000000 2.982027 6.883992 5.275016 3.876565 3.407074 3.394614 2.164629 2.144834 1.086934 5.843791 4.310573 4.283391 2.466133 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5934470 0.3610457 0.3130696</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-9.93159 -9.92968 -9.92707 -9.92629 -7.71210 -5.73504 -5.72740 -5.72402 -0.95879 -0.82570 -0.77634 -0.75304 -0.71064 -0.68998 -0.60406 -0.57647 -0.51967 -0.46892 -0.45853 -0.42825 -0.41441 -0.40741 -0.40090 -0.38060 -0.35747 -0.34854 -0.33564 -0.29513 -0.27243 -0.26648 -0.24361 -0.23989 -0.22949</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.08710 -0.06388 -0.05578 -0.04053 -0.02766 0.03757 0.03969 0.04546 0.05782 0.08517 0.09961 0.12367 0.13372 0.15798 0.15979 0.19017 0.20510 0.23113 0.24428 0.24766 0.26223 0.27659 0.28775 0.32135 0.33196 0.33745 0.35053 0.35435 0.36109 0.37100 0.37688 0.38980 0.39755 0.41763 0.42300 0.43042 0.43769 0.45500 0.47104 0.48559 0.51667 0.53402 0.55123 0.55893 0.59460 0.60894 0.62117 0.62990 0.63660 0.70598 0.74058 0.76188 0.77252 0.82665 0.89580 0.91327 0.94278 0.97562 1.00651 1.02842 1.12139 1.22558 1.26393 1.34851 1.44028 5.07617 5.08134 5.16864 7.35088 7.85478 22.26864 22.44245 22.50550 22.53150 22.62827 22.65793 22.76907 31.48320 191.63377</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="117">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="117">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="117">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="117">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="117">1.21299 0.79526 1.17309 1.14207 1.36060 0.35645 0.32850 0.53989 0.01876 0.01501 0.01936 0.74107 1.22730 0.97815 1.00771 1.10104 0.81411 1.79636 1.80465 1.79465 0.21183 0.20996 0.21218 0.66470 0.77772 0.64256 0.53778 0.79256 0.48288 1.15944 0.83060 0.87118 0.67351 0.96070 1.02398 1.05970 -0.11213 0.23682 0.19532 1.17432 0.81399 0.76505 0.35090 0.82554 0.95822 0.82238 -0.15775 -0.13014 0.16992 1.17431 0.81400 0.75117 0.52739 0.89334 0.94119 0.81482 0.00294 0.20409 0.20697 1.17433 0.81407 0.75186 0.52988 0.92756 0.91488 0.80075 0.13251 0.12010 0.21584 1.17444 0.81400 0.74800 0.64334 0.86935 0.86501 0.83791 0.00884 -0.01698 0.24883 1.17439 0.81413 0.75904 0.49759 0.90539 0.93963 0.77761 -0.02928 0.13464 0.21654 1.17435 0.81409 0.75477 0.51255 0.94159 0.89621 0.79813 0.16399 -0.06032 0.20471 1.17459 0.81381 0.80887 0.58909 0.86674 0.83246 0.86219 0.11809 0.19909 0.21763 0.51241 0.21855 0.51565 0.22606 0.51776 0.23677 0.51577 0.22922</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6574 -1.6608 0.3357</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8174</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7366 -68.3495 -77.0108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9329 -1.7260 -2.2550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7043 5.6828 -2.9785 1.9329 -1.7260 -2.2550</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.0364 -77.0364 -26.4524 -0.5298 -30.3074 -5.1860 4.5467 -20.6411 -8.4609 3.1540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2546.3537 -696.6868 -238.7951 98.9800 -84.4259 87.1225 -32.7410 -54.3626 -16.8559 -525.9361 -467.2944 -167.8948 -9.8945 -31.4288 39.0691</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.254985"
                                 y3="1.869139"
                                 z3="-0.156719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.533296"
                                 y3="0.840956"
                                 z3="-0.213894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.788069"
                                 y3="0.149571"
                                 z3="-0.07023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.453332"
                                 y3="-0.186975"
                                 z3="0.005934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.535875"
                                 y3="0.832634"
                                 z3="-0.094662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.067981"
                                 y3="-1.544466"
                                 z3="0.184029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.890834"
                                 y3="0.466798"
                                 z3="-0.015768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.299793"
                                 y3="-1.871955"
                                 z3="0.258378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.297131"
                                 y3="-0.872923"
                                 z3="0.159707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.956952"
                                 y3="0.445475"
                                 z3="-0.127206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.232625"
                                 y3="1.873602"
                                 z3="-0.230669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.838751"
                                 y3="-2.316722"
                                 z3="0.260644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.599406"
                                 y3="-2.915772"
                                 z3="0.395092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.35723"
                                 y3="-1.132262"
                                 z3="0.218264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.05059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 7.856065 0.000000 5.328864 2.834595 0.000000 4.243310 4.213202 1.378617 0.000000 2.910628 5.070580 2.422372 1.424167 0.000000 4.776077 5.078151 2.427573 1.422321 2.468383 0.000000 1.961463 6.438066 3.692956 2.433722 1.405693 2.814615 0.000000 4.241564 6.450415 3.705326 2.444654 2.832491 1.408397 2.427808 0.000000 2.921732 7.052070 4.217490 2.838876 2.464884 2.458722 1.410930 1.415091 0.000000 6.373057 1.627508 1.207101 2.585697 3.514369 3.521773 4.849113 4.861999 5.424562 0.000000 3.023268 4.876541 2.661058 2.184604 1.092737 3.456230 2.185162 3.925202 3.458031 3.496234 0.000000 5.869778 4.883214 2.663321 2.179277 3.454602 1.093771 3.908327 2.184306 3.453765 3.502418 4.352936 0.000000 5.093213 7.217611 4.592150 3.436789 3.927022 2.169149 3.419871 1.094538 2.171510 5.686051 5.019738 2.514269 0.000000 3.026463 8.144984 5.310408 3.931799 3.452359 3.450095 2.182220 2.186733 1.092930 6.517477 4.358889 4.360160 2.510403 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7343350 0.2882112 0.2471415</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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2556 NPrTT= 12609 LenC2= 2384 LenP2D= 8545.</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= 117 RedAO= T EigKep= 8.98D-04 NBF= 117</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117</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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14.</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">-734.630736433977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.577506071161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053230362816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.695609239387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118103168226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.734904266296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039295026909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.767446397633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032542131338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774048354312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006601956678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774495818494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447464183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774554718943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058900449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774558442496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003723552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774558977392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000534896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774559041941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774559045541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774559046037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774559046143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.774559046157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-734.774559046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.239994275266e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.696315378252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.510673072465e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24836392.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61049 IEndB=       61049 NGot=   939524096 MDV=   915633892</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   915633892 LenY=   915619762</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=   6903 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">-2.58624231e-01 -6.53401779e-01 1.32062196e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">35 16 7 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016595292 0.018674367 0.001174712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012003923 0.004484680 0.010985166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050285526 -0.021384522 -0.069346314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043317509 -0.015367835 -0.012968759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080097 0.017493744 -0.004661596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006353623 -0.015673267 0.000632526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009625219 -0.011150610 0.000014849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734734 -0.003909460 0.001236993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017174850 -0.005378054 0.006293505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.098897861 0.034822434 0.067439475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492296 0.003875395 -0.001976972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005164285 -0.002411777 -0.001791059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667201 -0.004882641 0.001663499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005311660 0.000807547 0.001303976</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098897861</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025753552</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">-734.815393372194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815512759211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119387018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815509577072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003182140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815514627130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005050058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815514924430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815515226745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815515230432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815515230578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815515230629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815515230642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-734.815515231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.232655153638e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.650025735011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.283851471653e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24832487.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61049 IEndB=       61049 NGot=   939524096 MDV=   915633892</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   915633892 LenY=   915619762</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=   6903 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="117">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="117">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="117">-88.092142 -14.062695 -10.014267 -9.999525 -9.984982 -9.944784 -9.941639 -9.940501 -9.939957 -7.693697 -5.717561 -5.707291 -5.706749 -0.913984 -0.822907 -0.773227 -0.742750 -0.710270 -0.695411 -0.631394 -0.579293 -0.526540 -0.477304 -0.457477 -0.419760 -0.411167 -0.402215 -0.398882 -0.373644 -0.358355 -0.358175 -0.336558 -0.298434 -0.273438 -0.268351 -0.241015 -0.231596 -0.218284 -0.091400 -0.070410 -0.063367 -0.036490 -0.006683 0.028989 0.036528 0.045104 0.051381 0.082484 0.088655 0.112288 0.118802 0.142571 0.150118 0.169629 0.186594 0.232002 0.237116 0.242092 0.268368 0.278063 0.278728 0.286683 0.322966 0.327639 0.334204 0.338840 0.352774 0.360476 0.372093 0.374264 0.391814 0.395471 0.406463 0.408631 0.434480 0.436656 0.470338 0.470658 0.508303 0.562652 0.563322 0.572910 0.582688 0.596391 0.618407 0.655114 0.658337 0.684125 0.718617 0.797866 0.835788 0.879665 0.893313 0.906315 0.947946 0.959890 1.018517 1.107359 1.194129 1.213766 1.252755 1.321144 1.417271 5.095014 5.096425 5.172994 7.273235 7.627669 22.255247 22.379615 22.487150 22.516173 22.605163 22.637625 22.733047 31.465885 191.637509</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="117">121.096034 22.041788 15.954279 15.957702 15.957320 15.953897 15.955836 15.955152 15.954874 18.391792 17.449360 17.467493 17.468145 2.144435 1.472545 1.134185 1.713081 2.061682 1.495923 1.767182 1.454742 1.452080 1.246311 1.354900 1.248183 1.253948 1.194438 2.225861 1.442980 1.057785 1.391373 1.314220 0.977447 1.244393 0.757336 1.052967 1.889981 1.681107 1.592838 1.414848 1.505673 1.998633 1.885857 2.512659 0.335246 0.328636 0.419228 1.773321 1.309134 1.169460 1.112889 1.253302 0.977346 2.189171 0.967511 1.278774 1.191463 1.248961 1.167791 1.285070 1.694707 1.566990 1.349224 1.250954 1.398188 1.849627 1.356733 1.940191 2.131143 1.492925 1.961300 2.159967 1.520254 1.763247 1.723512 1.226901 2.333996 1.333403 1.903636 2.449938 2.616549 2.347423 3.310865 2.414839 2.102519 2.642883 2.198498 2.601437 2.165279 2.120428 4.073684 3.106131 3.006761 2.828715 3.009362 3.004095 3.100745 2.571368 2.714888 2.713738 2.761148 3.701683 2.963551 13.847062 13.846567 13.934478 20.276384 12.825122 57.405829 57.401865 57.402043 57.403654 57.392182 57.396320 57.380778 80.068505 495.184104</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.232655153638D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT630.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T10:30:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br S N C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.038009 0.202775 0.100881 0.407550 -0.330211 -0.381781 -0.192745 -0.189681 -0.200050 -0.482561 0.269042 0.258288 0.245475 0.255009</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="33">-9.94478 -9.94164 -9.94050 -9.93996 -7.69370 -5.71756 -5.70729 -5.70675 -0.91398 -0.82291 -0.77323 -0.74275 -0.71027 -0.69541 -0.63139 -0.57929 -0.52654 -0.47730 -0.45748 -0.41976 -0.41117 -0.40222 -0.39888 -0.37364 -0.35835 -0.35818 -0.33656 -0.29843 -0.27344 -0.26835 -0.24101 -0.23160 -0.21828</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.09140 -0.07041 -0.06337 -0.03649 -0.00668 0.02899 0.03653 0.04510 0.05138 0.08248 0.08866 0.11229 0.11880 0.14257 0.15012 0.16963 0.18659 0.23200 0.23712 0.24209 0.26837 0.27806 0.27873 0.28668 0.32297 0.32764 0.33420 0.33884 0.35277 0.36048 0.37209 0.37426 0.39181 0.39547 0.40646 0.40863 0.43448 0.43666 0.47034 0.47066 0.50830 0.56265 0.56332 0.57291 0.58269 0.59639 0.61841 0.65511 0.65834 0.68412 0.71862 0.79787 0.83579 0.87967 0.89331 0.90631 0.94795 0.95989 1.01852 1.10736 1.19413 1.21377 1.25275 1.32114 1.41727 5.09501 5.09643 5.17299 7.27323 7.62767 22.25525 22.37962 22.48715 22.51617 22.60516 22.63762 22.73305 31.46588 191.63751</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="117">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="117">-88.09214 -14.06269 -10.01427 -9.99953 -9.98498 -9.94478 -9.94164 -9.94050 -9.93996 -7.69370 -5.71756 -5.70729 -5.70675 -0.91398 -0.82291 -0.77323 -0.74275 -0.71027 -0.69541 -0.63139 -0.57929 -0.52654 -0.47730 -0.45748 -0.41976 -0.41117 -0.40222 -0.39888 -0.37364 -0.35835 -0.35818 -0.33656 -0.29843 -0.27344 -0.26835 -0.24101 -0.23160 -0.21828 -0.09140 -0.07041 -0.06337 -0.03649 -0.00668 0.02899 0.03653 0.04510 0.05138 0.08248 0.08866 0.11229 0.11880 0.14257 0.15012 0.16963 0.18659 0.23200 0.23712 0.24209 0.26837 0.27806 0.27873 0.28668 0.32297 0.32764 0.33420 0.33884 0.35277 0.36048 0.37209 0.37426 0.39181 0.39547 0.40646 0.40863 0.43448 0.43666 0.47034 0.47066 0.50830 0.56265 0.56332 0.57291 0.58269 0.59639 0.61841 0.65511 0.65834 0.68412 0.71862 0.79787 0.83579 0.87967 0.89331 0.90631 0.94795 0.95989 1.01852 1.10736 1.19413 1.21377 1.25275 1.32114 1.41727 5.09501 5.09643 5.17299 7.27323 7.62767 22.25525 22.37962 22.48715 22.51617 22.60516 22.63762 22.73305 31.46588 191.63751</array>
                        <matrix cols="117"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="117">-0.00004 -0.00001 -0.00004 -0.00025 0.00025 -0.00012 -0.00023 -0.00011 -0.00020 -0.00029 0.00000 0.00000 0.00001 0.00537 0.17251 0.41441 -0.21832 -0.03779 0.30145 0.01321 0.10691 -0.13406 0.02815 -0.01667 0.05215 0.00013 0.10935 -0.02334 -0.01884 -0.00029 -0.02774 -0.03602 0.00000 0.00001 -0.00004 -0.00003 0.00423 0.00003 0.00017 -0.00183 -0.18469 -0.05638 -0.00021 0.02500 0.00229 0.00011 0.00532 -0.00073 0.04305 -0.01636 -0.01775 0.05316 0.06224 0.02440 -0.08686 -0.00310 0.00068 0.06891 -0.01216 0.01042 0.06599 -0.03842 -0.00050 0.14743 -0.00080 -0.00878 -0.01441 -0.08892 0.03665 -0.00074 -0.07027 0.00213 -0.00266 -0.07445 -0.00394 -0.00008 -0.01801 -0.00370 0.00956 -0.00423 -0.00005 -0.01054 0.03129 0.01994 0.00030 0.08831 -0.00578 0.04013 0.10917 -0.09810 0.00574 -0.04038 -0.02244 -0.04593 -0.01321 0.01028 -0.00489 0.01791 -0.00097 0.01535 0.00421 0.01779 -0.00355 -0.00016 0.00575 0.00140 -1.36279 -1.86575 0.02895 0.00546 0.03982 0.02499 0.01924 0.00757 0.01644 0.00216 0.01024 0.00017 0.00037 0.00027 0.00019 -0.00030 0.00077 0.00027 0.00099 0.00019 0.00176 -0.00014 0.00000 -0.00018 -0.00866 0.08405 0.25041 -0.15148 -0.02608 0.23621 0.00071 0.12608 -0.14217 0.00538 -0.02431 0.07128 0.00017 0.11096 -0.02205 -0.02090 -0.00050 -0.03789 -0.03150 -0.00003 0.00013 -0.00021 -0.00012 0.01017 0.00025 0.00046 -0.00494 -0.50730 -0.15943 -0.00035 0.06218 0.00664 -0.00001 0.14734 0.00109 -0.00330 -0.32062 0.01816 -0.06206 0.13653 0.24821 -0.28529 -0.07371 0.00471 0.47818 -0.01746 0.05252 0.34405 0.07556 -0.00892 1.37214 -0.00877 0.02930 -0.06647 -0.29590 0.41494 -0.00699 -0.29315 0.05105 -0.04056 -1.09078 -0.07222 -0.00216 0.30529 0.06104 0.27277 -0.01040 0.00003 -0.27993 0.37230 -0.23145 -0.30347 0.82719 -0.05626 0.37351 1.32237 -1.28736 0.01308 -0.24366 -0.23336 -0.52186 0.14324 0.36638 -0.20707 0.20301 -0.10960 0.39427 0.35249 0.28698 0.38809 0.00024 0.00007 0.00973 2.78621 3.95632 -0.06500 -0.01869 -0.05568 -0.04172 -0.06131 -0.02792 -0.06775 -0.02491 -0.03859 0.00001 0.00007 0.00006 -0.00009 0.00035 -0.00016 0.00010 0.00016 -0.00014 0.00012 -0.00003 0.00000 -0.00001 0.00046 0.03689 0.05664 -0.02217 0.00515 -0.00461 0.01376 -0.02764 0.10394 -0.00721 -0.02624 -0.07907 0.00058 -0.23285 0.04868 0.10238 0.00517 0.09834 0.24042 0.01064 -0.00383 0.50161 0.01144 0.06468 0.00287 -0.00056 -0.00625 -0.33813 -0.07545 0.00026 0.00696 -0.13941 -0.00532 0.20563 -0.00194 0.01748 -0.05908 0.05130 0.00648 0.06476 -0.02071 0.03448 0.09541 0.00392 0.00451 0.04132 -0.02319 -0.13977 -0.02669 -0.00002 -0.33615 0.00322 0.09074 0.26705 0.08540 -0.11596 0.00722 0.45606 -0.34895 -0.01246 0.05958 -0.22436 0.01640 -0.06021 -0.03402 0.72077 0.10647 -0.00268 -0.04870 0.21857 0.11739 -0.15371 0.35086 -0.02258 0.33047 0.10446 -0.43177 0.05205 -0.07802 -0.17666 -0.11478 -0.07452 0.32051 0.03503 0.05931 -0.06112 -0.00321 -0.02968 0.07592 -0.06206 0.00001 0.00015 0.00303 0.00000 0.01607 -0.00423 -0.00120 0.01772 -0.00112 -0.00229 0.00736 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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="117">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="117">1.21501 0.78697 1.15669 1.14551 1.35643 0.36049 0.35065 0.55208 0.01694 0.01558 0.01938 0.74108 1.22730 0.97823 1.00783 1.09961 0.81706 1.78893 1.80306 1.80299 0.21346 0.21044 0.21050 0.56708 0.75337 0.75122 0.29092 0.78510 0.80051 1.15903 0.83122 0.83686 0.51073 1.01541 1.07226 1.04784 -0.40182 0.29586 0.33002 1.17434 0.81424 0.76530 0.26956 0.80916 0.94618 0.83931 -0.11088 -0.20636 0.19994 1.17436 0.81403 0.75510 0.54389 0.89411 0.94233 0.78705 0.01446 0.19624 0.21942 1.17438 0.81409 0.75486 0.54857 0.93599 0.90634 0.77399 0.12444 0.11597 0.23568 1.17454 0.81400 0.75083 0.64514 0.85734 0.85234 0.81328 -0.01172 -0.01804 0.26482 1.17442 0.81415 0.75903 0.51179 0.91087 0.93949 0.75301 -0.05498 0.12557 0.23730 1.17439 0.81412 0.75594 0.53445 0.95291 0.88856 0.77161 0.15607 -0.05043 0.21726 1.17452 0.81433 0.79727 0.77274 0.98174 0.78143 0.78922 0.22413 0.21778 0.21303 0.50881 0.21333 0.51171 0.22676 0.51366 0.24230 0.51133 0.22996</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br S N C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.024282 0.151314 0.302580 0.499216 -0.340988 -0.384316 -0.142523 -0.170651 -0.214878 -0.766172 0.277858 0.261529 0.244038 0.258711</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">-7.58433389e-01 -8.52042842e-01 1.22823026e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9277 -2.1657 0.3122</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.9686 -67.9996 -77.0143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4553 -0.0306 -1.1652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6411 8.3279 -0.6868 1.4553 -0.0306 -1.1652</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.0766 -81.6006 9.0292 -11.6345 -41.6215 6.9336 -0.6517 -22.1194 5.2213 1.8590</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3575.0427 -711.7306 -105.8520 33.1701 36.9603 37.2127 30.2753 36.2879 44.3504 -681.0256 -612.3891 -153.9345 8.4744 11.2363 13.6493</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">-734.8155152</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.528E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6809917,6.1916026,-0.5106109,1.0820065,-0.0227311,-0.8662991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H4Br1N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7584334 -0.8520428 0.122823</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.25498519"
                        y3="1.86913941"
                        z3="-0.15671948">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000129059 0.000162312 -0.000022866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000293151 0.000095916 0.000148773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001012467 -0.000299474 0.000465481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016948 -0.000085315 0.000078724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000039048 0.000366513 -0.000080598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000205556 -0.000253415 -0.000044966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000135317 -0.000176399 0.000012934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021791 0.000152275 0.000005664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000130371 -0.000166583 0.000022451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000683260 0.000223455 -0.000530675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011614 -0.000003790 -0.000023735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019516 0.000028810 -0.000025461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040191 -0.000061097 0.000006461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000036635 0.000016792 -0.000012187</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.53329618"
                        y3="0.84095589"
                        z3="-0.21389423"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.7880688"
                        y3="0.14957075"
                        z3="-0.07022983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.45333209"
                        y3="-0.18697478"
                        z3="0.00593354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.53587485"
                        y3="0.83263359"
                        z3="-0.0946619"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0679809"
                        y3="-1.54446583"
                        z3="0.18402949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.89083372"
                        y3="0.46679847"
                        z3="-0.01576769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29979328"
                        y3="-1.8719547"
                        z3="0.25837789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29713095"
                        y3="-0.8729234"
                        z3="0.15970707"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.95695179"
                        y3="0.44547474"
                        z3="-0.12720589"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.23262546"
                        y3="1.87360213"
                        z3="-0.2306686"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83875052"
                        y3="-2.31672175"
                        z3="0.26064388"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.59940636"
                        y3="-2.91577231"
                        z3="0.39509172"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.35723047"
                        y3="-1.13226219"
                        z3="0.21826405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.05059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H4BrNS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.25499"
                        y3="1.86914"
                        z3="-0.15672"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.5333"
                        y3="0.84096"
                        z3="-0.21389"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.78807"
                        y3="0.14957"
                        z3="-0.07023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.45333"
                        y3="-0.18698"
                        z3="0.00593"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.53588"
                        y3="0.83263"
                        z3="-0.09466"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06798"
                        y3="-1.54447"
                        z3="0.18403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.89083"
                        y3="0.4668"
                        z3="-0.01577"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29979"
                        y3="-1.87196"
                        z3="0.25838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29713"
                        y3="-0.87292"
                        z3="0.15971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.95695"
                        y3="0.44548"
                        z3="-0.12721"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.23263"
                        y3="1.8736"
                        z3="-0.23067"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83875"
                        y3="-2.31672"
                        z3="0.26064"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.59941"
                        y3="-2.91577"
                        z3="0.39509"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.35723"
                        y3="-1.13226"
                        z3="0.21826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
               </bondArray>
               <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.05059999999992</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/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/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-10686.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=000016481-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000016481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">79 32 14 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">78.9183361 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 0 2 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.000998 0.000254 0.192943 0.043942</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.396902e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">463.5595610247</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">263</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.254985"
                                 y3="1.869139"
                                 z3="-0.156719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.533296"
                                 y3="0.840956"
                                 z3="-0.213894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.788069"
                                 y3="0.149571"
                                 z3="-0.07023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.453332"
                                 y3="-0.186975"
                                 z3="0.005934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.535875"
                                 y3="0.832634"
                                 z3="-0.094662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.067981"
                                 y3="-1.544466"
                                 z3="0.184029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.890834"
                                 y3="0.466798"
                                 z3="-0.015768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.299793"
                                 y3="-1.871955"
                                 z3="0.258378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.297131"
                                 y3="-0.872923"
                                 z3="0.159707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.956952"
                                 y3="0.445475"
                                 z3="-0.127206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.232625"
                                 y3="1.873602"
                                 z3="-0.230669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.838751"
                                 y3="-2.316722"
                                 z3="0.260644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.599406"
                                 y3="-2.915772"
                                 z3="0.395092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.35723"
                                 y3="-1.132262"
                                 z3="0.218264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.05059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 7.856065 0.000000 5.328864 2.834594 0.000000 4.243310 4.213202 1.378618 0.000000 2.910628 5.070580 2.422372 1.424167 0.000000 4.776077 5.078151 2.427573 1.422320 2.468383 0.000000 1.961463 6.438066 3.692956 2.433722 1.405693 2.814615 0.000000 4.241564 6.450415 3.705326 2.444654 2.832492 1.408397 2.427808 0.000000 2.921731 7.052070 4.217490 2.838876 2.464884 2.458723 1.410929 1.415092 0.000000 6.373057 1.627507 1.207101 2.585698 3.514369 3.521773 4.849114 4.861999 5.424563 0.000000 3.023268 4.876540 2.661058 2.184604 1.092736 3.456230 2.185163 3.925202 3.458031 3.496234 0.000000 5.869778 4.883214 2.663322 2.179277 3.454603 1.093771 3.908327 2.184306 3.453766 3.502419 4.352936 0.000000 5.093212 7.217611 4.592150 3.436788 3.927022 2.169149 3.419871 1.094538 2.171511 5.686051 5.019738 2.514269 0.000000 3.026462 8.144983 5.310407 3.931798 3.452359 3.450095 2.182219 2.186733 1.092930 6.517476 4.358889 4.360160 2.510403 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H4BrNS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.935882"
                                 y3="-0.927214"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.92017"
                                 y3="-0.941083"
                                 z3="-0.001366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.289933"
                                 y3="0.115673"
                                 z3="0.00529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.011111"
                                 y3="0.630641"
                                 z3="0.002309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.103839"
                                 y3="-0.255438"
                                 z3="0.000865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.807938"
                                 y3="2.038374"
                                 z3="0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.398839"
                                 y3="0.291322"
                                 z3="-0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.504816"
                                 y3="2.548527"
                                 z3="-0.000959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.62511"
                                 y3="1.68399"
                                 z3="-0.001606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.409622"
                                 y3="-0.335256"
                                 z3="-0.001892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.059638"
                                 y3="-1.335877"
                                 z3="0.001474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.673753"
                                 y3="2.706731"
                                 z3="0.000715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.664315"
                                 y3="3.631381"
                                 z3="-0.002007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.641841"
                                 y3="2.084929"
                                 z3="-0.003026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 Br 1 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.05059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7343352 0.2882112 0.2471415</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= 2556 NPrTT= 12609 LenC2= 2384 LenP2D= 8545.</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= 117 RedAO= T EigKep= 8.98D-04 NBF= 117</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117</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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14.</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">-734.700042569437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.680493737312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019548832125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.761559682358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081065945047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.762751261111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001191578753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.801241474577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038490213466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815047184594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013805710017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815412629573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365444979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815455522400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042892827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815461740277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006217877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462388614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000648337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462473994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462476162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462476441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462476490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.815462476502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-734.815462477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.232656382186e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.650026012774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.283853510541e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24832675.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61237 IEndB=       61237 NGot=   939524096 MDV=   915633704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   915633704 LenY=   915619574</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=   6903 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 939523835 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=24817861.</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= 6903 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 6.97D+02 2.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 43 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 3.09D+02 6.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 2.92D+00 3.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 4.47D-03 1.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 5.01D-06 4.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 3.78D-09 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 4.44D-13 8.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 6.67D-15 2.22D-09 XBig12= 4.20D-16 2.53D-09.</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 221 with 45 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 126.86 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">228.282 -21.678 113.351 -0.036 -0.006 38.942</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">478.489 -77.355 232.328 -0.217 0.054 53.336</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">PT339S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T10:32:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-88.09214 -14.06270 -10.01427 -9.99952 -9.98498 -9.94478 -9.94163 -9.94050 -9.93996 -7.69369 -5.71756 -5.70729 -5.70675 -0.91398 -0.82290 -0.77323 -0.74275 -0.71027 -0.69541 -0.63139 -0.57929 -0.52654 -0.47730 -0.45748 -0.41976 -0.41117 -0.40221 -0.39888 -0.37364 -0.35835 -0.35817 -0.33655 -0.29843 -0.27344 -0.26832 -0.24101 -0.23160 -0.21828</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.09140 -0.07041 -0.06337 -0.03649 -0.00668 0.02899 0.03651 0.04510 0.05136 0.08249 0.08866 0.11229 0.11880 0.14257 0.15011 0.16963 0.18659 0.23201 0.23710 0.24208 0.26836 0.27804 0.27872 0.28668 0.32298 0.32762 0.33421 0.33883 0.35273 0.36046 0.37210 0.37423 0.39181 0.39544 0.40647 0.40866 0.43442 0.43665 0.47034 0.47064 0.50821 0.56266 0.56332 0.57289 0.58269 0.59638 0.61847 0.65516 0.65833 0.68410 0.71861 0.79785 0.83579 0.87966 0.89331 0.90630 0.94795 0.95986 1.01859 1.10733 1.19411 1.21377 1.25268 1.32114 1.41727 5.09499 5.09643 5.17301 7.27326 7.62773 22.25525 22.37962 22.48715 22.51618 22.60517 22.63763 22.73305 31.46588 191.63751</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br S N C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.024312 0.151330 0.302568 0.499300 -0.341129 -0.384309 -0.142457 -0.170745 -0.214881 -0.766215 0.277896 0.261541 0.244086 0.258704</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Br S N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.024312 0.151330 0.302568 0.499300 -0.063233 -0.122768 -0.142457 0.073341 0.043823 -0.766215</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.39705188e-01 9.52451097e-01 1.19987821e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28281631e+02 -2.16779382e+01 1.13351375e+02 -3.62598234e-02 -5.90977277e-03 3.89421687e+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">-9.7649 -9.0868 -0.0024 -0.0023 -0.0021 1.3061 15.8320 66.2379 159.4388</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">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="36">15.7792 66.2249 159.4385 187.2605 249.2291 284.4160 362.0589 385.6000 418.9568 440.0501 450.2684 565.1644 641.9697 680.4278 699.5850 788.6062 886.7620 906.1003 929.5328 977.6907 979.9995 1061.8768 1092.2173 1176.8920 1257.0009 1292.3761 1360.4170 1415.5060 1459.7998 1556.7845 1594.1026 2197.4755 3150.6318 3172.1826 3179.7118 3184.9480</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">14.4506 7.5450 5.2721 10.4935 5.4903 11.3552 9.2808 9.3252 6.8239 3.7801 6.8974 5.4864 7.3467 2.1833 9.8805 1.3947 1.4513 1.4240 8.0887 5.8343 1.3397 2.0608 1.5627 1.0813 2.2772 1.6187 6.4769 3.2362 2.5471 6.4346 6.6573 12.8872 1.0877 1.0938 1.0938 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0021 0.0195 0.0790 0.2168 0.2009 0.5412 0.7168 0.8169 0.7057 0.4313 0.8239 1.0325 1.7839 0.5956 2.8491 0.5110 0.6724 0.6888 4.1177 3.2858 0.7581 1.3691 1.0984 0.8824 2.1200 1.5929 7.0626 3.8203 3.1980 9.1881 9.9674 36.6655 6.3612 6.4850 6.5157 6.5664</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.1406 0.0197 0.3584 0.1400 0.0035 3.5061 3.1323 0.9699 0.4160 6.8404 1.5405 0.1144 2.8586 29.5454 113.7435 54.9339 21.3822 5.7805 24.1602 8.6197 0.7945 23.1343 3.4437 0.8509 6.8974 1.0403 1.4678 8.9273 77.1995 81.9120 122.7449 1462.0413 6.4051 2.5566 1.5236 4.4207</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">35 16 7 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.15 0.09 0.00 0.25 0.35 0.00 -0.05 -0.40 0.00 0.00 -0.28 0.00 -0.09 -0.18 0.00 0.13 -0.26 0.00 -0.04 -0.06 0.00 0.17 -0.14 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 -0.18 -0.19 0.00 0.19 -0.34 0.00 0.28 -0.13 0.00 0.13 0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 -0.38 0.00 0.00 -0.28 0.00 0.00 -0.30 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 -0.06 0.00 0.00 0.37 0.00 0.00 0.42 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.25 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.42 0.00 0.00 0.57 0.00 0.00 0.18 0.00 0.00 -0.32 0.17 -0.06 0.00 -0.12 0.09 0.00 -0.27 -0.35 0.00 -0.13 -0.06 0.00 -0.22 0.12 0.00 0.06 -0.03 0.00 -0.14 0.24 0.00 0.12 0.13 0.00 -0.01 0.27 0.00 -0.20 -0.16 0.00 -0.35 0.10 0.00 0.14 -0.13 0.00 0.26 0.15 0.00 0.04 0.39 0.00 0.00 0.00 0.00 0.00 0.00 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">212.92478</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99984 -0.01784 1.0E-5 0.01784 0.99984 -5.0E-5 0.0 5.0E-5 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.08323 0.01383 0.01186</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.73434 0.28821 0.24714</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.089366</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.098542</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.099486</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.051523</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-734.726097</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-734.716921</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-734.715977</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-734.763939</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">61.836</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">100.946</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.971</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.231</scalar>
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                        <list>
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                        <list>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.550</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.501</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.429</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.826</scalar>
                        </list>
                        <list>
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                        id="a13"
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                        id="a14"
                        x3="-3.35723"
                        y3="-1.132262"
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                  <bond atomRefs2="a3 a10" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
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                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
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               </property>
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                        inline="InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14BrS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
   </module>
</module>
