<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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="I" id="a1" x3="2.2785" y3="3.0534" z3="0.0134"/>
                  <atom elementType="I"
                        id="a2"
                        x3="2.2850"
                        y3="-3.0488"
                        z3="0.0202"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.5450"
                        y3="-0.0029"
                        z3="-0.0881"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0091"
                        y3="-0.0036"
                        z3="1.4796"/>
                  <atom elementType="O" id="a5" x3="3.3555" y3="0.0038" z3="0.0363"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.9830"
                        y3="1.2620"
                        z3="-0.6599"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.9546"
                        y3="-1.2664"
                        z3="-0.6809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7992"
                        y3="-0.0012"
                        z3="-0.0491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1005"
                        y3="-1.2084"
                        z3="-0.0339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1032"
                        y3="1.2076"
                        z3="-0.0355"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2913"
                        y3="1.2092"
                        z3="-0.0064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2941"
                        y3="-1.2068"
                        z3="-0.0048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9900"
                        y3="0.0021"
                        z3="0.0090"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6431"
                        y3="-2.1505"
                        z3="-0.0360"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6487"
                        y3="2.1480"
                        z3="-0.0400"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7269"
                        y3="0.7822"
                        z3="2.0044"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6629"
                        y3="0.9266"
                        z3="0.0420"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 I 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">421.93573999999984</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/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/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-17849.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=000068193.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">000068193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">127 127 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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="17">5 5 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 3 3 3 4 5 5 8 8 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">11 12 4 6 7 8 16 13 17 9 10 12 14 11 15 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">2.0919 2.0918 1.635 1.4556 1.4545 1.7462 0.9862 1.3658 0.9727 1.3949 1.3949 1.3949 1.0872 1.3948 1.0872 1.3948 1.395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">4 4 4 6 6 7 3 13 3 3 9 8 8 12 8 8 11 1 1 10 2 2 9 5 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">6 7 8 7 8 8 16 17 9 10 10 12 14 14 11 15 15 10 13 13 9 13 13 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">106.9553 108.0884 105.2111 120.6659 107.9845 106.9468 115.385 108.498 120.0114 119.9928 119.9958 120.0014 119.9956 120.0008 120.0028 119.9463 120.0493 118.2306 121.7657 120.0036 118.2195 121.7831 119.9973 119.998 120.003 119.999</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 7 8 4 4 6 6 7 7 17 17 3 3 10 10 3 3 9 9 8 8 14 14 8 8 15 15 1 1 10 10 2 2 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 3 3 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 4 4 8 8 8 8 8 8 13 13 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">16 16 16 9 10 9 10 9 10 11 12 12 14 12 14 11 15 11 15 2 13 2 13 1 13 1 13 5 12 5 12 5 11 5 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-52.8157 175.8455 61.8553 90.0091 -90.1026 -156.0369 23.8513 -24.776 155.1123 0.0402 179.9777 179.9026 -0.629 0.0143 179.4827 -179.9027 0.5596 -0.0144 -179.5521 179.8951 -0.0047 0.4267 -179.4731 -179.9811 0.0049 -0.4439 179.5421 -0.0724 179.9901 179.9421 0.0046 0.1616 -179.9009 -179.9422 -0.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">88</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3916 NPrTT= 19169 LenC2= 3692 LenP2D= 12616.</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= 148 RedAO= T EigKep= 4.51D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 18 out of a maximum of 88</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="45">0.00118 0.00285 0.01758 0.02139 0.02146 0.02155 0.02156 0.02159 0.02160 0.02176 0.02209 0.02416 0.08553 0.11020 0.13156 0.14024 0.14564 0.15535 0.15923 0.16027 0.16843 0.17646 0.18125 0.21596 0.23540 0.24681 0.24803 0.25001 0.25403 0.26143 0.27101 0.28249 0.35139 0.35278 0.42596 0.42713 0.45393 0.46452 0.46586 0.48624 0.49120 0.50597 0.53161 0.57157 0.86101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.57661127D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089215 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="78">4.06602 4.02855 3.50855 3.05625 3.05600 3.52402 1.89312 2.60617 1.88460 2.65384 2.65131 2.65802 2.06628 2.65617 2.06572 2.69650 2.69450 1.89590 1.89608 1.66832 2.11274 1.91647 1.92174 1.88092 1.94414 2.06219 2.05430 2.16667 2.05632 2.10491 2.12182 2.04313 2.10666 2.13327 2.08536 2.07794 2.11988 2.09379 2.08371 2.10568 2.15736 2.05116 2.07465 1.19075 -1.13894 -3.11857 1.57143 -1.57800 -2.75511 0.37864 -0.38674 2.74701 0.00270 3.13833 3.13003 0.00540 -0.00318 -3.12781 -3.13043 -0.00599 0.00281 3.12725 -3.13769 0.00617 -0.01324 3.13062 3.13887 -0.00549 0.01471 -3.12965 -0.00024 -3.13579 -3.13908 0.00855 -0.00092 3.13500 3.13842 -0.00885</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="78">-0.00001 0.00000 0.00008 0.00004 -0.00016 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="78">0.00006 -0.00001 0.00047 0.00014 -0.00034 0.00037 0.00000 -0.00015 -0.00001 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00021 0.00007 -0.00038 -0.00006 -0.00006 0.00016 0.00009 0.00003 -0.00006 -0.00002 0.00008 -0.00004 0.00006 -0.00002 -0.00010 0.00004 0.00006 -0.00004 -0.00008 0.00012 -0.00002 -0.00003 0.00005 0.00004 0.00006 -0.00011 0.00083 0.00069 0.00066 -0.00099 -0.00087 -0.00093 -0.00082 -0.00093 -0.00082 0.00000 0.00000 0.00014 0.00005 0.00002 -0.00007 -0.00014 0.00001 -0.00002 0.00012 -0.00003 0.00000 0.00006 0.00009 0.00005 0.00001 -0.00010 -0.00014 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="78">-0.00010 -0.00001 0.00006 0.00000 -0.00007 0.00012 0.00000 0.00011 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00007 0.00001 0.00000 -0.00005 0.00011 -0.00013 0.00009 -0.00008 -0.00010 0.00015 -0.00007 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00006 -0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00016 -0.00011 -0.00002 0.00007 -0.00005 -0.00007 -0.00005 0.00012 -0.00065 -0.00053 -0.00070 -0.00048 -0.00056 -0.00034 -0.00042 -0.00041 -0.00049 -0.00009 0.00015 -0.00013 -0.00009 -0.00005 -0.00001 0.00016 0.00010 0.00008 0.00001 0.00002 -0.00006 -0.00002 -0.00010 0.00000 0.00001 0.00006 0.00007 0.00015 -0.00010 0.00014 -0.00011 -0.00017 0.00006 -0.00010 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="78">-0.00004 -0.00002 0.00053 0.00014 -0.00041 0.00049 0.00000 -0.00003 -0.00005 -0.00005 -0.00008 0.00004 -0.00002 0.00006 -0.00001 0.00000 -0.00004 0.00032 -0.00007 -0.00029 -0.00014 -0.00016 0.00031 0.00002 0.00004 -0.00006 -0.00006 0.00012 -0.00006 0.00012 -0.00006 -0.00008 0.00005 0.00002 -0.00009 0.00009 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00018 0.00017 -0.00003 -0.00146 -0.00143 -0.00128 -0.00124 -0.00134 -0.00131 -0.00010 0.00015 0.00000 -0.00004 -0.00003 -0.00008 0.00002 0.00010 0.00006 0.00014 -0.00001 -0.00006 0.00003 -0.00001 0.00004 0.00001 -0.00004 -0.00007 0.00011 -0.00013 0.00014 -0.00010 -0.00015 0.00008 -0.00011 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="78">4.06598 4.02852 3.50908 3.05638 3.05559 3.52451 1.89311 2.60614 1.88456 2.65380 2.65123 2.65807 2.06627 2.65623 2.06570 2.69649 2.69446 1.89622 1.89601 1.66803 2.11260 1.91631 1.92205 1.88094 1.94418 2.06213 2.05424 2.16678 2.05626 2.10503 2.12177 2.04305 2.10671 2.13329 2.08526 2.07803 2.11989 2.09375 2.08375 2.10569 2.15733 2.05118 2.07466 1.19093 -1.13877 -3.11860 1.56997 -1.57943 -2.75639 0.37740 -0.38809 2.74570 0.00260 3.13847 3.13003 0.00536 -0.00321 -3.12789 -3.13041 -0.00589 0.00286 3.12739 -3.13771 0.00611 -0.01321 3.13061 3.13891 -0.00547 0.01467 -3.12972 -0.00013 -3.13592 -3.13894 0.00845 -0.00107 3.13508 3.13831 -0.00872</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">0.000157 0.000025 0.003481 0.000892</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">-9.202814e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 3 3 3 4 5 5 8 8 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">11 12 4 6 7 8 16 13 17 9 10 12 14 11 15 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">2.1516 2.1318 1.8566 1.6173 1.6172 1.8648 1.0018 1.3791 0.9973 1.4044 1.403 1.4066 1.0934 1.4056 1.0931 1.4269 1.4259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">4 4 4 6 6 7 3 13 3 3 9 8 8 12 8 8 11 1 1 10 2 2 9 5 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">6 7 8 7 8 8 16 17 9 10 10 12 14 14 11 15 15 10 13 13 9 13 13 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">108.6271 108.6374 95.5879 121.0513 109.8056 110.1074 107.7686 111.3911 118.1547 117.7028 124.1408 117.8187 120.6023 121.5716 117.0626 120.7027 122.2271 119.4821 119.0574 121.4603 119.9654 119.3877 120.6468 123.6075 117.523 118.8686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">6 7 8 4 4 6 6 7 7 17 17 3 3 10 10 3 3 9 9 8 8 14 14 8 8 15 15 1 1 10 10 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 3 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">4 4 4 8 8 8 8 8 8 13 13 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">16 16 16 9 10 9 10 9 10 11 12 12 14 12 14 11 15 11 15 2 13 2 13 1 13 1 13 5 12 5 12 5 11 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">68.2251 -65.2565 -178.6807 90.0364 -90.4127 -157.8561 21.6947 -22.1588 157.392 0.1547 179.8128 179.3373 0.3093 -0.1823 -179.2102 -179.3606 -0.3433 0.161 179.1782 -179.7767 0.3534 -0.7587 179.3714 179.8439 -0.3144 0.8428 -179.3155 -0.0137 -179.6675 -179.8561 0.4901 -0.0524 179.6224 179.8182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I" id="a1" x3="2.2785" y3="3.0534" z3="0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="2.2850"
                                 y3="-3.0488"
                                 z3="0.0202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.5450"
                                 y3="-0.0029"
                                 z3="-0.0881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.0091"
                                 y3="-0.0036"
                                 z3="1.4796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.3555" y3="0.0038" z3="0.0363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.9830"
                                 y3="1.2620"
                                 z3="-0.6599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.9546"
                                 y3="-1.2664"
                                 z3="-0.6809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7992"
                                 y3="-0.0012"
                                 z3="-0.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1005"
                                 y3="-1.2084"
                                 z3="-0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1032"
                                 y3="1.2076"
                                 z3="-0.0355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2913"
                                 y3="1.2092"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2941"
                                 y3="-1.2068"
                                 z3="-0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9900"
                                 y3="0.0021"
                                 z3="0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6431"
                                 y3="-2.1505"
                                 z3="-0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.6487"
                                 y3="2.1480"
                                 z3="-0.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7269"
                                 y3="0.7822"
                                 z3="2.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.6629"
                                 y3="0.9266"
                                 z3="0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 I 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">421.93573999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.03867 0.97643 0.99171 0.77436 1.07277 0.68460 0.36957 0.84372 0.01487 0.00935 0.02051 1.03619 0.96671 1.01344 0.75477 1.06140 0.70817 0.35565 0.83538 0.02244 0.01559 0.02488 0.74092 1.22756 0.97481 1.00662 1.16650 0.35030 1.80040 1.80137 1.79702 0.20795 0.20660 0.20880 0.76008 0.77325 0.71157 0.44794 0.22404 0.41415 1.13234 0.85941 0.94025 0.94523 1.27840 1.17587 1.00945 0.53436 0.41092 0.29130 1.13227 0.85942 0.95090 0.89127 1.03178 1.15094 1.29353 0.25218 0.29313 0.50668 1.13256 0.85902 0.96088 1.00973 1.21812 1.00932 1.17506 0.44633 0.30962 0.41478 1.13259 0.85898 0.96555 1.01650 1.23560 1.01122 1.14632 0.44828 0.30158 0.39998 1.17420 0.81392 0.74751 0.53459 0.85469 0.94805 0.88147 -0.03735 0.05954 0.25927 1.17436 0.81395 0.75714 0.51963 0.91728 0.95971 0.74835 -0.06394 0.13234 0.17294 1.17434 0.81398 0.75443 0.50830 0.91448 0.95604 0.76092 -0.05367 0.12439 0.19126 1.17436 0.81399 0.73139 0.72532 0.91425 0.81516 0.86557 0.23803 -0.01802 0.32034 1.17438 0.81399 0.73280 0.73501 0.91441 0.83290 0.83909 0.15897 0.00292 0.29933 1.17437 0.81390 0.77916 0.24798 0.79789 0.95321 0.81929 0.04072 -0.42794 0.13814 0.50785 0.18816 0.51041 0.19279 0.47007 0.12976 0.48572 0.17949</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6735 3.1232 2.6203</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2018</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.4888 -103.7941 -112.2310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5446 -6.9919 3.8879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.6508 10.0439 1.6069 2.5446 -6.9919 3.8879</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.9295 0.7592 5.0220 -1.0912 34.6253 16.4774 -50.7568 6.7527 7.3237 -10.5509</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3686.7355 -2442.6613 -247.4416 68.7718 -37.5303 1.0395 0.8620 -19.0609 15.1119 -968.7329 -649.3852 -513.3297 30.5384 -21.2518 -21.4669</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="I"
                                 id="a1"
                                 x3="2.491722"
                                 y3="3.089576"
                                 z3="-0.106379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="2.379634"
                                 y3="-3.065195"
                                 z3="0.058033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.569287"
                                 y3="0.099362"
                                 z3="-0.074423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.780114"
                                 y3="0.147309"
                                 z3="1.769591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.459046"
                                 y3="-0.081684"
                                 z3="-0.003025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.080524"
                                 y3="1.505035"
                                 z3="-0.689539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.142893"
                                 y3="-1.309349"
                                 z3="-0.623726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.705052"
                                 y3="0.064055"
                                 z3="-0.043194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.066534"
                                 y3="-1.186114"
                                 z3="-0.003439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.028866"
                                 y3="1.29306"
                                 z3="-0.070753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.376036"
                                 y3="1.250354"
                                 z3="-0.060692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.339878"
                                 y3="-1.204876"
                                 z3="0.005541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.083162"
                                 y3="0.011721"
                                 z3="-0.017385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.651445"
                                 y3="-2.10992"
                                 z3="0.003622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.583168"
                                 y3="2.234199"
                                 z3="-0.114817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.762657"
                                 y3="0.148982"
                                 z3="1.965029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.885064"
                                 y3="0.819787"
                                 z3="-0.024144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 I 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">421.93573999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 6.157987 0.000000 5.878453 5.875695 0.000000 6.322061 6.314477 1.856647 0.000000 3.317120 3.173358 6.031474 6.490125 0.000000 5.822436 7.159553 1.617296 2.825064 6.764241 0.000000 7.167082 5.834903 1.617165 2.825142 6.743740 2.815844 0.000000 4.401946 4.395195 1.864831 2.756629 4.166841 2.852552 2.857678 0.000000 4.983653 3.085201 2.814474 3.505021 3.694520 4.098433 3.140689 1.404353 0.000000 3.095497 4.981149 2.806896 3.502710 3.749672 3.120968 4.095787 1.403011 2.480374 0.000000 2.151645 4.432299 4.109811 4.673353 2.473173 4.507908 5.223964 2.395525 2.832078 1.405587 0.000000 4.447649 2.131815 4.121772 4.681305 2.398438 5.231320 4.527927 2.407135 1.406566 2.849380 2.456390 0.000000 3.106128 3.092086 4.653624 5.182965 1.379126 5.417142 5.424437 2.788824 2.460934 2.470899 1.426926 1.425869 0.000000 6.076706 3.178514 2.926626 3.570009 4.583658 4.410079 2.691058 2.175140 1.093430 3.460262 3.925081 2.187345 3.461196 0.000000 3.191659 6.073850 2.916133 3.568287 4.659968 2.664352 4.400899 2.174744 3.460904 1.093130 2.193025 3.942059 3.472494 4.346270 0.000000 7.214921 7.189946 2.363463 1.001793 7.488621 3.057926 3.035209 3.659115 4.395302 4.403921 5.632294 5.631021 6.174335 4.316179 4.333940 0.000000 2.664603 4.167272 6.494628 6.935006 0.997289 7.030770 7.367828 4.651952 4.431613 3.942716 2.545967 3.252401 1.974808 5.400358 4.687631 7.930601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2566275 0.1928428 0.1134542</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="8">Defaulting to unpruned grid for atomic number 53.</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= 146 146 146 146 146 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3916 NPrTT= 19169 LenC2= 3665 LenP2D= 12380.</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= 148 RedAO= T EigKep= 5.69D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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="8">Defaulting to unpruned grid for atomic number 53.</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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17.</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">-951.384993651805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.320313922875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064679728930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.711016736112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390702813237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.792507273002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081490536890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.864260518948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071753245946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.868113457355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003852938408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869765997480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001652540124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869888360459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122362979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916121494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027761036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916527549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916891179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916904220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916905590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916905975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916906002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916905982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.869916906012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-951.869916906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.343676344156e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.950259653634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.205064798991e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86072 IEndB=       86072 NGot=   939524096 MDV=   878646174</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646174 LenY=   878623829</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.83870177e+00 1.22875901e+00 1.03090760e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">53 53 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009808035 0.016015094 0.000117166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009396437 -0.009626103 0.000177460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070279660 0.001238797 0.030608383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023285405 -0.013278289 0.082369936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005275801 -0.025993326 0.000222074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050950035 0.148006168 -0.065699627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051354859 -0.141859187 -0.056312226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048612024 0.000880092 0.006865300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004197223 -0.009839648 0.001015893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929964 0.012358563 0.002087210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023974660 0.005366362 -0.000686352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009510356 -0.010536146 -0.000450309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019037584 0.002807960 0.000099185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163415 -0.003617476 -0.001347324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498272 0.003916301 -0.002284610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064133 0.005246147 0.003061795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014518780 0.018914691 0.000156047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.148006168</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038073172</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">-951.947267412412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947313621992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046209581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947311434987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002187005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314243029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002808042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314273527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314364439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314365759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314365772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314365816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947314365822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-951.947314366</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">9.325940609438e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.876113954165e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.169688795087e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86072 IEndB=       86072 NGot=   939524096 MDV=   878646174</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646174 LenY=   878623829</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=  11026 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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-88.335834 -18.838858 -18.815509 -18.798619 -18.798439 -10.032620 -10.002362 -9.994330 -9.990003 -9.971648 -9.968367 -7.926280 -5.945848 -5.944919 -5.943487 -1.025349 -1.018045 -0.931211 -0.915027 -0.845305 -0.757884 -0.754332 -0.683465 -0.670189 -0.663756 -0.598883 -0.577953 -0.542806 -0.504465 -0.492496 -0.482629 -0.434060 -0.425485 -0.421039 -0.418159 -0.398348 -0.378396 -0.367061 -0.351369 -0.343690 -0.315862 -0.298975 -0.289792 -0.286785 -0.281686 -0.275402 -0.272123 -0.259723 -0.251137 -0.249069 -0.236690 -0.137405 -0.116577 -0.097291 -0.093190 -0.080456 -0.048999 -0.015384 -0.001560 0.001765 0.024410 0.027839 0.035413 0.040363 0.045381 0.046397 0.053798 0.054449 0.104415 0.121272 0.145338 0.175796 0.181224 0.200836 0.244927 0.255428 0.297668 0.306331 0.312448 0.317282 0.326991 0.354097 0.358995 0.360607 0.369773 0.376132 0.382084 0.395280 0.417883 0.431714 0.450537 0.451812 0.482789 0.490889 0.513672 0.534929 0.576242 0.578132 0.591622 0.596401 0.620400 0.646181 0.655496 0.668375 0.708709 0.719581 0.730248 0.738730 0.760712 0.767368 0.781835 0.784124 0.787721 0.819627 0.854429 0.886093 0.918229 0.959971 0.971755 0.977133 1.015386 1.046495 1.110137 1.120150 1.187667 1.248940 1.276130 1.342829 1.385075 1.571280 1.708172 4.993254 5.031205 5.067842 7.284085 12.728365 13.692150 22.212272 22.477733 22.518451 22.587551 22.644103 22.731092 41.341114 41.396319 41.432832 41.486929 191.525552</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">121.098398 29.115798 29.119248 29.118303 29.118304 15.956599 15.956882 15.956866 15.952812 15.954087 15.954099 18.408048 17.470647 17.476654 17.477248 2.571586 2.583165 2.777599 2.868472 1.570578 1.372978 1.852710 0.835616 2.245541 1.050904 1.583477 1.843795 1.559705 1.643452 1.933822 1.995140 1.738084 2.392019 1.245977 1.219194 1.343634 2.202443 1.919484 1.541346 1.438309 0.883014 2.182561 2.162934 1.076295 1.199466 1.689747 2.325160 2.480022 0.628363 1.113895 1.092547 3.070134 1.719316 2.208239 1.443224 1.332806 2.711425 2.752893 1.030901 2.990033 0.327055 0.467689 0.456758 0.985809 0.316132 0.608236 1.179692 1.346195 1.564623 2.075722 1.687127 1.074163 1.034086 1.888236 1.493129 1.318229 1.491919 1.375777 1.456183 1.381184 2.350053 2.561227 2.135626 1.805910 1.393980 1.766467 2.584558 1.835554 2.358468 2.098437 1.788174 1.619004 2.311242 2.757029 2.102740 3.251105 2.717565 2.447087 2.445901 2.587762 2.284915 2.002066 2.453979 2.425056 2.700339 1.997699 1.867221 2.464604 1.279415 2.295425 2.495956 2.473765 2.805380 2.851732 2.983001 2.757548 2.923058 2.744612 2.635052 2.837048 2.452915 2.777065 2.599465 2.219307 2.437341 2.546807 4.610658 3.067825 4.704253 4.790360 5.093784 13.805418 13.873722 13.877093 29.674306 2.871918 2.958726 57.385924 57.398716 57.339652 57.385017 57.382033 57.383629 105.861107 105.855569 105.853086 105.844971 495.323305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.325940609438D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2089.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 15:36:07 2017</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">I I S O O O O C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.203438 0.205385 1.180109 -0.577536 -0.362094 -0.535411 -0.516592 -0.235885 -0.131770 -0.144476 -0.580391 -0.503809 0.663278 0.303989 0.296804 0.400165 0.334794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.03955 0.97073 0.96696 0.78572 1.07159 0.67440 0.42017 0.85128 0.01582 0.00816 0.02163 1.03692 0.96283 1.00181 0.75720 1.06107 0.70517 0.37407 0.84017 0.02244 0.01544 0.02522 0.74107 1.22733 0.97813 1.00478 1.16342 0.54069 1.79827 1.79672 1.79489 0.20902 0.20757 0.21020 0.71521 0.71269 0.65987 0.50814 0.25869 0.47701 1.13266 0.85919 0.96567 0.95905 1.06539 1.33497 0.93592 0.36487 0.57678 0.36854 1.13231 0.85939 0.95146 0.90022 1.00770 1.15557 1.29381 0.24079 0.32597 0.50814 1.13289 0.85884 0.98522 1.01189 1.20917 0.90719 1.13821 0.48222 0.32739 0.44262 1.13289 0.85884 0.98557 1.01200 1.19845 0.90405 1.15122 0.47615 0.32531 0.44905 1.17440 0.81392 0.74965 0.57216 0.76980 0.94331 0.87740 -0.03887 -0.03566 0.25670 1.17438 0.81401 0.75764 0.52829 0.91155 0.94909 0.75541 -0.01686 0.10870 0.18227 1.17437 0.81402 0.75731 0.52874 0.90513 0.95316 0.76097 -0.02163 0.11746 0.18277 1.17447 0.81402 0.73408 0.71836 0.89243 0.79347 0.85699 0.18209 0.00900 0.31224 1.17447 0.81401 0.73595 0.72872 0.89999 0.81256 0.83128 0.15593 0.02583 0.29508 1.17443 0.81398 0.77641 0.28447 0.78720 0.93366 0.81317 0.03471 -0.36619 0.15348 0.50343 0.19325 0.50339 0.19415 0.47280 0.14081 0.46982 0.17683</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">I I S O O O O C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.173994 0.197664 0.996301 -0.563034 -0.375370 -0.495661 -0.493532 -0.082803 -0.164489 -0.172297 -0.487143 -0.473832 0.594675 0.303325 0.302463 0.386393 0.353346</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24148090e+00 6.20247957e-01 5.38173765e-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">3.1555 1.5765 1.3679</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7834</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.9396 -106.5959 -115.8303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7196 -9.3459 -0.1001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5157 3.8594 -5.3750 6.7196 -9.3459 -0.1001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.7030 -15.5278 -1.9858 -3.9173 23.1744 43.4978 -61.9686 -5.7098 3.2223 -2.3933</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3561.7897 -2537.1718 -302.1057 106.0699 -169.2930 7.2395 25.3887 11.2889 34.6162 -1035.2252 -657.3730 -539.4607 13.8656 -4.2405 -0.6058</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">-951.9473144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.274E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.958E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1268614,2.8693358,-3.9961972,4.9958771,-6.9484511,-0.0744402</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H4I2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2414809 0.620248 0.5381738</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.49172152"
                        y3="3.08957579"
                        z3="-0.10637916">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021581 -0.000001491 -0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003196 0.000003353 -0.000003662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000101377 -0.000182498 -0.000103616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002025 -0.000014518 0.000083121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029870 0.000029714 0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014152 0.000021372 -0.000031210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000036198 0.000144811 0.000048288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000114387 0.000025073 0.000015765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046341 0.000003707 -0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000055247 -0.000011650 -0.000002635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000069610 0.000018373 0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000055568 0.000016767 0.000004545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000075566 -0.000030190 -0.000017152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009583 -0.000002646 0.000003171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002433 0.000000163 0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006272 -0.000003164 0.000004498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008487 -0.000017174 -0.000003072</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="2.37963419"
                        y3="-3.06519532"
                        z3="0.05803292"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.56928729"
                        y3="0.09936162"
                        z3="-0.07442302"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78011412"
                        y3="0.14730889"
                        z3="1.76959146"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4590459"
                        y3="-0.08168354"
                        z3="-0.00302493"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.08052413"
                        y3="1.50503486"
                        z3="-0.68953861"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.14289271"
                        y3="-1.30934911"
                        z3="-0.62372595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70505208"
                        y3="0.06405465"
                        z3="-0.04319352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.06653392"
                        y3="-1.18611433"
                        z3="-0.00343938"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02886645"
                        y3="1.29305984"
                        z3="-0.07075308"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3760357"
                        y3="1.25035449"
                        z3="-0.06069195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33987825"
                        y3="-1.20487573"
                        z3="0.00554085"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08316186"
                        y3="0.01172057"
                        z3="-0.01738498"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6514449"
                        y3="-2.10992037"
                        z3="0.00362162"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.58316826"
                        y3="2.23419859"
                        z3="-0.11481712"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.76265746"
                        y3="0.1489824"
                        z3="1.96502912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8850639"
                        y3="0.8197867"
                        z3="-0.02414427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">421.93573999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H4I2O4S)]</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="I"
                        id="a1"
                        x3="2.49172"
                        y3="3.08958"
                        z3="-0.10638"/>
                  <atom elementType="I"
                        id="a2"
                        x3="2.37963"
                        y3="-3.0652"
                        z3="0.05803"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.56929"
                        y3="0.09936"
                        z3="-0.07442"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78011"
                        y3="0.14731"
                        z3="1.76959"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.45905"
                        y3="-0.08168"
                        z3="-0.00303"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.08052"
                        y3="1.50504"
                        z3="-0.68954"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.14289"
                        y3="-1.30935"
                        z3="-0.62373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70505"
                        y3="0.06406"
                        z3="-0.04319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.06653"
                        y3="-1.18611"
                        z3="-0.00344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02887"
                        y3="1.29306"
                        z3="-0.07075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37604"
                        y3="1.25035"
                        z3="-0.06069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33988"
                        y3="-1.20488"
                        z3="0.00554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08316"
                        y3="0.01172"
                        z3="-0.01739"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.65145"
                        y3="-2.10992"
                        z3="0.00362"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.58317"
                        y3="2.2342"
                        z3="-0.11482"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.76266"
                        y3="0.14898"
                        z3="1.96503"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.88506"
                        y3="0.81979"
                        z3="-0.02414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 I 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">421.93573999999984</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/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/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-8680.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=000068193-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">000068193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">127 127 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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="17">5 5 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000181 0.000055 0.044658 0.012153</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.797509e-07</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">821.8837929332</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="I"
                                 id="a1"
                                 x3="2.491722"
                                 y3="3.089576"
                                 z3="-0.106379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="2.379634"
                                 y3="-3.065195"
                                 z3="0.058033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.569287"
                                 y3="0.099362"
                                 z3="-0.074423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.780114"
                                 y3="0.147309"
                                 z3="1.769591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.459046"
                                 y3="-0.081684"
                                 z3="-0.003025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.080524"
                                 y3="1.505035"
                                 z3="-0.689539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.142893"
                                 y3="-1.309349"
                                 z3="-0.623726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.705052"
                                 y3="0.064055"
                                 z3="-0.043194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.066534"
                                 y3="-1.186114"
                                 z3="-0.003439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.028866"
                                 y3="1.29306"
                                 z3="-0.070753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.376036"
                                 y3="1.250354"
                                 z3="-0.060692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.339878"
                                 y3="-1.204876"
                                 z3="0.005541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.083162"
                                 y3="0.011721"
                                 z3="-0.017385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.651445"
                                 y3="-2.10992"
                                 z3="0.003622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.583168"
                                 y3="2.234199"
                                 z3="-0.114817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.762657"
                                 y3="0.148982"
                                 z3="1.965029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.885064"
                                 y3="0.819787"
                                 z3="-0.024144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 I 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">421.93573999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 6.157987 0.000000 5.878453 5.875694 0.000000 6.322061 6.314476 1.856646 0.000000 3.317120 3.173357 6.031474 6.490125 0.000000 5.822437 7.159552 1.617296 2.825064 6.764241 0.000000 7.167083 5.834903 1.617166 2.825142 6.743740 2.815844 0.000000 4.401947 4.395195 1.864831 2.756629 4.166841 2.852552 2.857678 0.000000 4.983653 3.085200 2.814473 3.505020 3.694520 4.098433 3.140689 1.404353 0.000000 3.095497 4.981149 2.806896 3.502710 3.749672 3.120969 4.095788 1.403011 2.480374 0.000000 2.151646 4.432298 4.109811 4.673353 2.473172 4.507908 5.223965 2.395525 2.832077 1.405587 0.000000 4.447650 2.131815 4.121772 4.681304 2.398438 5.231320 4.527927 2.407135 1.406566 2.849380 2.456389 0.000000 3.106128 3.092086 4.653624 5.182964 1.379126 5.417142 5.424438 2.788825 2.460934 2.470899 1.426925 1.425870 0.000000 6.076706 3.178514 2.926625 3.570009 4.583658 4.410079 2.691058 2.175140 1.093430 3.460261 3.925080 2.187344 3.461196 0.000000 3.191659 6.073850 2.916133 3.568287 4.659968 2.664352 4.400899 2.174744 3.460904 1.093131 2.193025 3.942059 3.472494 4.346270 0.000000 7.214921 7.189945 2.363463 1.001793 7.488621 3.057927 3.035208 3.659115 4.395301 4.403921 5.632294 5.631020 6.174334 4.316178 4.333940 0.000000 2.664603 4.167272 6.494628 6.935006 0.997290 7.030770 7.367829 4.651952 4.431613 3.942716 2.545966 3.252401 1.974808 5.400358 4.687631 7.930601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4I2O4S</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="I"
                                 id="a1"
                                 x3="3.092036"
                                 y3="-1.400763"
                                 z3="0.002376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.065712"
                                 y3="-1.454997"
                                 z3="0.002042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.03353"
                                 y3="3.575541"
                                 z3="-0.150761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.040975"
                                 y3="3.824928"
                                 z3="1.689045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.053579"
                                 y3="-2.452807"
                                 z3="0.042349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.373881"
                                 y3="4.112747"
                                 z3="-0.739191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.441912"
                                 y3="4.098866"
                                 z3="-0.748939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.019311"
                                 y3="1.712056"
                                 z3="-0.081353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.252399"
                                 y3="1.04027"
                                 z3="-0.061186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.227802"
                                 y3="1.069571"
                                 z3="-0.062296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.222794"
                                 y3="-0.335482"
                                 z3="-0.02388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.23341"
                                 y3="-0.365654"
                                 z3="-0.023187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.002991"
                                 y3="-1.075446"
                                 z3="0.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.191518"
                                 y3="1.599528"
                                 z3="-0.090766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.154475"
                                 y3="1.648588"
                                 z3="-0.093151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.0711"
                                 y3="4.810902"
                                 z3="1.863793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.85931"
                                 y3="-2.854165"
                                 z3="0.053955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 I 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">421.93573999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2566275 0.1928428 0.1134542</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= 3916 NPrTT= 19169 LenC2= 3665 LenP2D= 12380.</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= 148 RedAO= T EigKep= 5.69D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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="8">Defaulting to unpruned grid for atomic number 53.</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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17.</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">-951.420510030405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.149036837415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.271473192990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.342490888815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193454051400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.944194920601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.398295968214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.929922840459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.985727919858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.856016446196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073906394263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.913386319081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057369872885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.938789134407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025402815327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947177931504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008388797097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947310675555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132744051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947323410622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012735067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324382821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000972199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324531740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324565209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324566064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324566104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324566126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.947324566135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-951.947324566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.325941229149e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.876114109817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.169688869402e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532059.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86308 IEndB=       86308 NGot=   939524096 MDV=   878645938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645938 LenY=   878623593</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=  11026 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523774 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=62451210.</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= 11026 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 9.16D-15 1.85D-09 XBig12= 5.19D+02 9.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 9.16D-15 1.85D-09 XBig12= 3.64D+02 6.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 9.16D-15 1.85D-09 XBig12= 1.04D+00 2.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 9.16D-15 1.85D-09 XBig12= 3.11D-03 1.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.16D-15 1.85D-09 XBig12= 1.17D-06 1.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.16D-15 1.85D-09 XBig12= 1.60D-10 2.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.16D-15 1.85D-09 XBig12= 5.24D-14 4.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 275 with 54 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 156.55 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">210.203 1.497 193.862 -0.049 -1.383 65.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">452.325 7.893 356.422 0.162 -19.656 146.095</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">PT702.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 15:39:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-88.33583 -18.83886 -18.81551 -18.79861 -18.79844 -10.03262 -10.00236 -9.99433 -9.99000 -9.97165 -9.96837 -7.92628 -5.94585 -5.94492 -5.94349 -1.02535 -1.01804 -0.93121 -0.91503 -0.84530 -0.75788 -0.75433 -0.68346 -0.67019 -0.66375 -0.59888 -0.57795 -0.54281 -0.50446 -0.49250 -0.48263 -0.43406 -0.42548 -0.42104 -0.41816 -0.39835 -0.37840 -0.36706 -0.35137 -0.34369 -0.31586 -0.29897 -0.28979 -0.28679 -0.28169 -0.27540 -0.27212 -0.25972 -0.25113 -0.24907 -0.23669</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.13740 -0.11657 -0.09729 -0.09319 -0.08046 -0.04900 -0.01538 -0.00156 0.00177 0.02442 0.02785 0.03542 0.04036 0.04539 0.04640 0.05380 0.05445 0.10442 0.12127 0.14534 0.17579 0.18122 0.20083 0.24493 0.25542 0.29767 0.30633 0.31244 0.31728 0.32699 0.35410 0.35899 0.36061 0.36977 0.37613 0.38209 0.39528 0.41789 0.43171 0.45054 0.45180 0.48280 0.49089 0.51368 0.53493 0.57624 0.57813 0.59162 0.59640 0.62039 0.64619 0.65550 0.66838 0.70871 0.71959 0.73025 0.73873 0.76072 0.76737 0.78183 0.78413 0.78773 0.81963 0.85443 0.88609 0.91823 0.95998 0.97175 0.97713 1.01538 1.04650 1.11015 1.12015 1.18767 1.24895 1.27613 1.34283 1.38507 1.57128 1.70817 4.99325 5.03121 5.06784 7.28408 12.72837 13.69217 22.21227 22.47773 22.51845 22.58755 22.64410 22.73109 41.34111 41.39632 41.43283 41.48693 191.52555</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">I I S O O O O C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.173995 0.197641 0.996314 -0.563041 -0.375369 -0.495651 -0.493552 -0.082753 -0.164562 -0.172275 -0.487089 -0.473810 0.594614 0.303328 0.302472 0.386395 0.353342</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">I I S O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.173995 0.197641 0.996314 -0.176646 -0.022027 -0.495651 -0.493552 -0.082753 0.138766 0.130197 -0.487089 -0.473810 0.594614</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">6.38888709e-01 -1.21278321e+00 5.80271916e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10202813e+02 1.49672407e+00 1.93861733e+02 -4.87131366e-02 -1.38279357e+00 6.55707546e+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">-5.0724 -4.3440 -0.0008 0.0010 0.0012 2.6235 22.9682 67.7231 77.3810</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">22.8909 67.7207 77.3808 81.8176 91.2532 158.5059 167.2853 185.1528 191.9142 205.7876 240.8267 257.2187 296.0283 307.7478 370.9277 384.0590 414.3069 461.5451 490.9241 521.4583 530.8993 582.9389 641.9738 678.7980 745.4540 805.4845 836.6798 891.1650 903.7956 969.5095 1016.3336 1048.7464 1080.2537 1125.9405 1222.8340 1272.6957 1372.9152 1381.6402 1428.8790 1553.6436 1564.5219 3171.7239 3174.9887 3434.6014 3478.7923</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">9.7082 10.8412 16.9082 7.6690 32.0520 2.7371 18.7155 4.1847 9.3483 2.2431 7.9808 9.9607 4.7894 10.3363 8.4022 8.3659 11.9916 1.2337 3.3732 4.8767 9.0990 5.2049 11.2761 9.3709 6.5371 6.9236 12.4920 1.4038 1.3900 19.0763 8.0725 1.1706 2.2238 1.4999 1.5387 2.0057 3.3516 7.4830 3.5720 8.0990 8.0277 1.0931 1.0938 1.0649 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0030 0.0293 0.0597 0.0302 0.1573 0.0405 0.3086 0.0845 0.2029 0.0560 0.2727 0.3883 0.2473 0.5768 0.6811 0.7270 1.2127 0.1548 0.4790 0.7813 1.5110 1.0421 2.7381 2.5440 2.1403 2.6466 5.1523 0.6569 0.6690 10.5645 4.9128 0.7586 1.5289 1.1203 1.3556 1.9141 3.7221 8.4162 4.2969 11.5182 11.5773 6.4791 6.4962 7.4016 7.6017</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">1.5910 0.1881 0.3840 0.1470 0.3099 26.1056 1.4816 8.6652 0.8230 34.2364 2.3685 10.0362 64.0094 22.2432 1.4103 3.2046 107.4111 106.7150 22.5046 15.7054 109.9513 56.1556 19.5858 59.8283 18.5915 12.4886 83.2825 16.5577 8.4714 69.4012 23.3297 78.5414 98.0208 182.3760 85.7897 24.0538 108.5871 15.7859 71.2893 24.7292 14.9627 8.1453 12.4763 93.1825 50.4280</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">53 53 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.01 -0.01 -0.04 0.01 0.01 0.04 0.02 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.17 -0.01 0.36 0.18 0.01 -0.35 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.67 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.08 -0.01 0.01 0.08 0.00 0.00 -0.02 0.00 -0.34 0.03 0.00 -0.01 -0.34 0.00 0.10 0.08 0.00 0.10 0.07 0.00 -0.01 -0.25 0.00 -0.01 -0.24 0.00 -0.01 -0.24 0.00 -0.01 -0.23 0.00 -0.01 -0.23 0.00 -0.01 -0.28 0.00 -0.01 -0.18 0.00 0.00 -0.18 0.01 -0.38 0.22 0.00 -0.01 -0.31 0.06 -0.14 0.00 0.04 0.15 0.00 -0.19 -0.01 0.00 -0.24 -0.01 0.00 0.07 -0.01 0.00 -0.34 0.32 -0.05 -0.34 -0.35 0.05 0.11 -0.01 0.00 0.12 -0.01 -0.01 0.12 0.00 0.01 0.10 -0.02 0.01 0.10 0.00 0.00 0.09 -0.01 0.00 0.12 0.00 -0.02 0.12 -0.01 0.02 -0.53 -0.02 0.00 0.06 -0.02 0.01 0.01 0.02 -0.03 -0.01 0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.31 0.03 0.00 0.01 0.48 0.00 0.07 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               </module>
            </module>
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               <atomArray>
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                        id="a1"
                        x3="2.491722"
                        y3="3.089576"
                        z3="-0.106379">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000037797 0.000018658 0.000001686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000069928 -0.000002935 -0.000005130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000039232 0.000006189 0.000010043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000140385 0.000018062 0.000029264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000071265 -0.000024885 -0.000022296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000037129 0.000001670 0.000002800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000025602 -0.000004370 -0.000005620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010806 -0.000006664 -0.000013045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000020495 -0.000035101 0.000000346</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="2.379634"
                        y3="-3.065195"
                        z3="0.058033"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.569287"
                        y3="0.099362"
                        z3="-0.074423"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.780114"
                        y3="0.147309"
                        z3="1.769591"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.459046"
                        y3="-0.081684"
                        z3="-0.003025"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.080524"
                        y3="1.505035"
                        z3="-0.689539"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.142893"
                        y3="-1.309349"
                        z3="-0.623726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.705052"
                        y3="0.064055"
                        z3="-0.043194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.066534"
                        y3="-1.186114"
                        z3="-0.003439"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.028866"
                        y3="1.29306"
                        z3="-0.070753"/>
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                        id="a11"
                        x3="1.376036"
                        y3="1.250354"
                        z3="-0.060692"/>
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                        id="a12"
                        x3="1.339878"
                        y3="-1.204876"
                        z3="0.005541"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.083162"
                        y3="0.011721"
                        z3="-0.017385"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.651445"
                        y3="-2.10992"
                        z3="0.003622"/>
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                        id="a15"
                        x3="-0.583168"
                        y3="2.234199"
                        z3="-0.114817"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.762657"
                        y3="0.148982"
                        z3="1.965029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.885064"
                        y3="0.819787"
                        z3="-0.024144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">421.93573999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,12,11,13,2,1,5,4,6,7,3/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17IISOOO1O1C3C3C3C3C3C3HHHH/rB:;;s3;;s3;s3;s3;s8;s8;s1s10;s2s9;s5s11s12;s9;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
