<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220313</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.96075"
                        y3="2.68557"
                        z3="-0.00024"/>
                  <atom elementType="I"
                        id="a2"
                        x3="3.6941"
                        y3="0.55842"
                        z3="0.00061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.47293"
                        y3="-0.36918"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22755"
                        y3="-1.3559"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.11178"
                        y3="-0.24632"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14639"
                        y3="-1.10027"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62628"
                        y3="1.06812"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.75307"
                        y3="-2.75145"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61576"
                        y3="0.21597"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.74853"
                        y3="1.3059"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.85169"
                        y3="-1.9357"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.35985"
                        y3="-2.95945"
                        z3="0.8934"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.36181"
                        y3="-2.95866"
                        z3="-0.89283"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.05507"
                        y3="-3.49908"
                        z3="-0.00154"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.13117"
                        y3="2.33202"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7664"
                        y3="-1.31949"
                        z3="-0.00033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C7H6I2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.8832399999999</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/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/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-13585.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=000220313.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220313</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">127 127 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">126.9004000 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">5 5 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 3 4 4 4 5 6 6 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">7 9 5 16 5 6 8 7 9 11 10 12 13 14 10 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.0969 2.1064 1.3667 0.9946 1.4188 1.3975 1.4912 1.4012 1.3974 1.0933 1.3952 1.1001 1.1001 1.1009 1.3929 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 4 12 12 13 2 2 6 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 6 8 8 4 7 7 9 11 11 5 10 10 12 13 14 13 14 14 6 10 10 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">112.3197 118.0122 120.8135 121.1743 123.3941 115.4299 121.1761 120.1659 119.6325 120.2016 120.2035 119.712 120.0846 111.7937 111.7994 112.138 108.5604 106.106 106.1029 118.9831 119.1517 121.8652 118.6961 120.2627 121.0412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 3 3 4 4 4 4 11 11 1 1 5 5 2 2 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">4 7 3 7 3 7 9 11 9 11 12 13 14 12 13 14 1 10 1 10 2 10 2 10 9 15 9 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">0.0181 -179.9834 179.998 -0.0004 -0.0015 -179.9999 0.0041 -179.9979 -179.9963 0.0016 -61.0496 60.897 179.9237 118.9509 -119.1025 -0.0758 0.0043 179.999 -179.9972 -0.0024 179.9984 -0.0052 0.0005 179.9969 179.9963 -0.0015 0.0015 -179.9963 179.9987 -0.0035 0.0023 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2485 NPrTT= 12133 LenC2= 2455 LenP2D= 9030.</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= 114 RedAO= T EigKep= 5.36D-04 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 3 out of a maximum of 83</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="42">0.00882 0.01542 0.01941 0.02006 0.02110 0.02117 0.02122 0.02133 0.02151 0.02154 0.02169 0.07034 0.07284 0.13862 0.14471 0.15095 0.16000 0.16000 0.16000 0.16008 0.16387 0.22539 0.23561 0.24741 0.25000 0.25000 0.25002 0.26907 0.32771 0.33599 0.33676 0.33716 0.34234 0.34489 0.40717 0.41969 0.44726 0.45215 0.46226 0.46476 0.48727 0.52764</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.67268818D-05 EMin= 8.82051328D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00116627 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000056 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">4.04259 4.06889 2.63731 1.86844 2.69694 2.67182 2.86765 2.67629 2.66669 2.06768 2.66909 2.09598 2.09598 2.08275 2.66762 2.06436 1.94663 2.07334 2.09206 2.11778 2.13037 2.05475 2.09807 2.10175 2.08043 2.10100 2.08865 2.08811 2.10642 1.95744 1.95749 1.93377 1.88458 1.86274 1.86268 2.08593 2.08447 2.11279 2.07399 2.09562 2.11358 0.00020 -3.14138 -3.14153 0.00004 -0.00001 3.14157 -0.00002 3.14159 -3.14154 0.00006 -1.06306 1.06117 3.14062 2.07847 -2.08049 -0.00104 -0.00003 3.14154 3.14158 -0.00003 3.14159 -0.00002 -0.00001 3.14156 3.14157 -0.00001 0.00000 -3.14158 -3.14158 -0.00001 0.00003 -3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">0.00009 -0.00010 0.00161 0.00073 -0.00071 -0.00027 0.00046 -0.00070 -0.00038 -0.00017 -0.00045 -0.00020 -0.00020 -0.00016 -0.00042 -0.00010 -0.00020 -0.00003 0.00023 -0.00020 -0.00032 0.00035 -0.00003 -0.00010 0.00001 0.00009 -0.00026 -0.00009 0.00036 -0.00018 -0.00018 -0.00023 0.00017 0.00024 0.00024 0.00007 -0.00025 0.00019 -0.00039 0.00022 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 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="73">-0.00071 -0.00160 0.00030 -0.00020 0.00016 -0.00028 0.00024 -0.00087 -0.00023 0.00008 -0.00046 0.00003 0.00003 0.00005 0.00002 0.00002 -0.00201 0.00013 0.00033 -0.00046 0.00065 -0.00063 -0.00002 -0.00057 0.00013 0.00044 -0.00051 0.00014 0.00037 -0.00036 -0.00036 -0.00034 0.00025 0.00046 0.00045 -0.00023 -0.00041 0.00065 -0.00056 0.00005 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00008 0.00002 0.00012 -0.00008 0.00002 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.quad" size="73">0.00139 0.00044 0.00356 0.00171 -0.00188 -0.00035 0.00161 -0.00114 -0.00062 -0.00057 -0.00067 -0.00059 -0.00059 -0.00053 -0.00080 -0.00035 -0.00035 -0.00015 0.00077 -0.00062 -0.00183 0.00212 -0.00029 -0.00002 -0.00021 0.00022 -0.00090 -0.00049 0.00139 -0.00110 -0.00112 -0.00136 0.00075 0.00156 0.00157 0.00038 -0.00096 0.00059 -0.00152 0.00103 0.00049 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00051 -0.00013 0.00020 0.00053 -0.00011 0.00021 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">0.00068 -0.00116 0.00385 0.00150 -0.00172 -0.00062 0.00185 -0.00201 -0.00085 -0.00049 -0.00112 -0.00056 -0.00056 -0.00048 -0.00078 -0.00033 -0.00236 -0.00002 0.00110 -0.00108 -0.00118 0.00148 -0.00030 -0.00059 -0.00007 0.00066 -0.00141 -0.00034 0.00176 -0.00147 -0.00148 -0.00171 0.00100 0.00201 0.00202 0.00014 -0.00137 0.00123 -0.00208 0.00108 0.00100 -0.00005 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00063 -0.00021 0.00022 0.00065 -0.00019 0.00023 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">4.04326 4.06773 2.64116 1.86995 2.69522 2.67120 2.86950 2.67429 2.66584 2.06719 2.66796 2.09542 2.09542 2.08227 2.66684 2.06403 1.94427 2.07333 2.09316 2.11670 2.12919 2.05623 2.09777 2.10116 2.08036 2.10166 2.08724 2.08777 2.10818 1.95597 1.95601 1.93206 1.88558 1.86476 1.86470 2.08607 2.08310 2.11402 2.07191 2.09670 2.11457 0.00015 -3.14144 -3.14155 0.00004 -0.00001 3.14158 -0.00002 3.14159 -3.14155 0.00005 -1.06242 1.06096 3.14084 2.07911 -2.08068 -0.00081 -0.00002 3.14156 3.14157 -0.00003 3.14159 -0.00002 -0.00002 3.14157 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00002 -3.14157</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">0.001612 0.000293 0.003575 0.001166</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">-9.824565e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 3 4 4 4 5 6 6 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">7 9 5 16 5 6 8 7 9 11 10 12 13 14 10 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.1392 2.1532 1.3956 0.9887 1.4272 1.4139 1.5175 1.4162 1.4112 1.0942 1.4124 1.1091 1.1091 1.1021 1.4116 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0016|-DE/DX =    0.0007|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 4 12 12 13 2 2 6 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 6 8 8 4 7 7 9 11 11 5 10 10 12 13 14 13 14 14 6 10 10 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">111.5336 118.7939 119.8663 121.3398 122.061 117.7282 120.2107 120.4216 119.2 120.3784 119.6708 119.6401 120.6891 112.1531 112.156 110.7966 107.9783 106.7274 106.7237 119.5148 119.4312 121.054 118.8307 120.0703 121.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 3 3 4 4 4 4 11 11 1 1 5 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">4 7 3 7 3 7 9 11 9 11 12 13 14 12 13 14 1 10 1 10 2 10 2 10 9 15 9 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">0.0113 -179.9878 -179.9967 0.0024 -0.0005 179.9986 -0.001 179.9998 -179.9971 0.0036 -60.9088 60.8007 179.9445 119.0873 -119.2032 -0.0594 -0.0015 179.9973 179.9993 -0.0019 179.9999 -0.0011 -0.0008 179.9982 179.9986 -0.0004 -0.0002 -179.9992 -179.9993 -0.0003 0.0017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.960748"
                                 y3="2.685565"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="3.6941"
                                 y3="0.558421"
                                 z3="0.000612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.472925"
                                 y3="-0.369184"
                                 z3="-0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.227547"
                                 y3="-1.355895"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.111778"
                                 y3="-0.246323"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.146391"
                                 y3="-1.10027"
                                 z3="0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.626276"
                                 y3="1.068122"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.753068"
                                 y3="-2.751449"
                                 z3="-0.000292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.615763"
                                 y3="0.215965"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.748527"
                                 y3="1.305898"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.851686"
                                 y3="-1.935701"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.359848"
                                 y3="-2.959446"
                                 z3="0.8934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.361805"
                                 y3="-2.958659"
                                 z3="-0.892833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.055066"
                                 y3="-3.499077"
                                 z3="-0.001542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.131166"
                                 y3="2.332023"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.766404"
                                 y3="-1.319492"
                                 z3="-0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6I2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.8832399999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 6.041692 0.000000 3.097389 6.236397 0.000000 4.397429 4.363934 2.452615 0.000000 3.052330 4.872789 1.366681 1.418807 0.000000 4.897638 3.040079 3.692416 1.397516 2.414240 0.000000 2.096888 4.350338 2.340077 2.456592 1.401242 2.800763 0.000000 5.569525 5.543694 2.938213 1.491222 2.530678 2.516811 3.821675 0.000000 4.346304 2.106362 4.130347 2.422506 2.766440 1.397421 2.398523 3.796960 0.000000 3.040338 3.038934 3.630930 2.835112 2.422834 2.438840 1.395214 4.326298 1.392858 0.000000 5.990889 3.100828 4.599591 2.158561 3.411175 1.093337 3.894002 2.729503 2.164561 3.424168 0.000000 5.746810 6.222126 2.957618 2.156837 2.867269 3.245897 4.190213 1.100059 4.442436 4.841112 3.487117 0.000000 5.745670 6.223365 2.955702 2.156906 2.866345 3.246828 4.189610 1.100057 4.443166 4.841209 3.488596 1.786234 0.000000 6.504868 5.450309 4.023303 2.161736 3.455711 2.635388 4.617741 1.100922 4.029555 4.854758 2.381594 1.759007 1.758970 0.000000 3.112061 3.116776 4.503997 3.930247 3.417406 3.432327 2.164728 5.421441 2.170838 1.095146 4.328119 5.916290 5.916405 5.929563 0.000000 4.085286 6.727902 0.994593 2.539118 1.972176 3.918931 3.206376 2.470632 4.643384 4.387187 4.659020 2.338078 2.335877 3.565289 5.340844 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8083513 0.2026748 0.1622130</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="114">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="114">1.03469 0.96189 0.94086 0.83663 1.05778 0.61843 0.47456 0.84491 0.02262 0.02525 0.03162 1.03506 0.96209 0.71875 1.06259 1.06139 0.29138 0.82428 0.85573 0.00913 0.03732 0.03028 1.13227 0.85944 0.94879 0.89150 1.05014 1.11184 1.30833 0.26514 0.31916 0.51831 1.17431 0.81404 0.75366 0.33360 0.91639 0.89079 0.81042 -0.17702 -0.12965 0.23557 1.17436 0.81390 0.77084 0.31276 0.77664 0.95429 0.83521 0.02999 -0.16156 0.17317 1.17436 0.81400 0.75455 0.52148 0.92357 0.92698 0.78035 0.04682 0.15803 0.22116 1.17441 0.81397 0.73662 0.71862 0.89152 0.84433 0.84253 0.17120 0.02703 0.30497 1.17414 0.81432 0.72059 0.73819 0.93784 0.88695 0.92966 0.29214 0.15705 0.20757 1.17445 0.81402 0.74305 0.65800 0.79113 0.93816 0.83668 0.04745 0.08247 0.28989 1.17437 0.81402 0.75721 0.49370 0.89927 0.95108 0.77975 -0.10625 0.16914 0.19002 0.51456 0.22861 0.50951 0.24987 0.50953 0.25001 0.50940 0.23238 0.51083 0.21625 0.47836 0.14426</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0493 -3.6480 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7959</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.2600 -77.7390 -91.4103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4898 -0.0012 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4569 8.0641 -5.6072 5.4898 -0.0012 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.2288 -136.2391 -0.0027 -38.3911 -54.0445 0.0024 -29.0727 -46.5910 -0.0031 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2591.5047 -1531.9234 -139.4550 171.9181 -0.1834 89.4196 -0.0001 -0.2234 -0.0176 -660.1610 -499.3395 -304.1983 0.0103 -0.0694 48.8710</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="-1.987703"
                                 y3="2.732414"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="3.774806"
                                 y3="0.575346"
                                 z3="0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.512167"
                                 y3="-0.410248"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.228136"
                                 y3="-1.34951"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.126878"
                                 y3="-0.240889"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.163224"
                                 y3="-1.098232"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.624931"
                                 y3="1.083409"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.774493"
                                 y3="-2.765239"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.65013"
                                 y3="0.226257"
                                 z3="0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.766325"
                                 y3="1.326996"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.858275"
                                 y3="-1.94328"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.391129"
                                 y3="-2.975642"
                                 z3="0.89729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.392537"
                                 y3="-2.975011"
                                 z3="-0.897096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.045854"
                                 y3="-3.501273"
                                 z3="-0.001256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.142447"
                                 y3="2.352616"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.760788"
                                 y3="-1.367216"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6I2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.8832399999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 6.153004 0.000000 3.186124 6.363759 0.000000 4.445018 4.441691 2.469617 0.000000 3.095409 4.969180 1.395603 1.427157 0.000000 4.960059 3.101810 3.739227 1.413868 2.445322 0.000000 2.139245 4.428975 2.406796 2.465064 1.416233 2.820825 0.000000 5.629926 5.644079 2.926686 1.517496 2.548826 2.556102 3.851552 0.000000 4.417539 2.153163 4.210683 2.451720 2.816025 1.411152 2.431175 3.850694 0.000000 3.091904 3.100958 3.710327 2.855283 2.458146 2.457490 1.412419 4.372700 1.411643 0.000000 6.054227 3.164896 4.631516 2.169256 3.436462 1.094167 3.914991 2.758094 2.179499 3.447762 0.000000 5.808898 6.332498 2.940038 2.191425 2.890375 3.294610 4.227089 1.109143 4.506239 4.896145 3.525534 0.000000 5.808042 6.333423 2.938647 2.191462 2.889696 3.295309 4.226651 1.109145 4.506782 4.896216 3.526636 1.794386 0.000000 6.556997 5.524844 4.012219 2.169136 3.464881 2.650117 4.633493 1.102141 4.058101 4.881727 2.390023 1.774427 1.774386 0.000000 3.153107 3.176163 4.581442 3.947687 3.446172 3.450910 2.175893 5.465080 2.186125 1.092412 4.355127 5.967752 5.967826 5.955714 0.000000 4.171885 6.818177 0.988737 2.532713 1.984508 3.933220 3.250760 2.428958 4.689920 4.438390 4.654846 2.295354 2.293769 3.525824 5.391882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7842456 0.1955089 0.1566527</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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2485 NPrTT= 12133 LenC2= 2454 LenP2D= 8996.</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= 114 RedAO= T EigKep= 5.96D-04 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16.</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">-367.804128792890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.835303299351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031174506462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.944582651571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109279352220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.945620360551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001037708980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951103245035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005482884484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951518136866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414891830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951536893539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018756673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540240181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003346642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540437279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540505457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540507508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540508482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540508484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.951540508488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-367.951540508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.506585700330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.727621977250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.687738324160e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22497409.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58938 IEndB=       58938 NGot=   939524096 MDV=   917977869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977869 LenY=   917964432</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=   6555 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">-4.12821036e-01 -1.43521837e+00 1.61753218e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">53 53 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008476467 0.010165472 -0.000002244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015383283 0.002712020 0.000003317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026765946 -0.015132071 0.000000766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477751 0.005777551 -0.000012085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008084724 0.000428163 0.000001518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007101264 -0.006401049 0.000004464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003796072 0.000897870 0.000004505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720862 -0.011115622 0.000000619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007002651 -0.002209820 -0.000002856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397408 0.015278556 0.000003455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287850 -0.000569776 -0.000000378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446800 -0.001788518 0.003725350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004450987 -0.001784516 -0.003721947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895861 0.001135115 0.000000158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623842 -0.001792691 -0.000001482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589243 0.004399315 -0.000003159</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026765946</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006630582</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">-367.955763483615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955805254619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041771004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955771450348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033804271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955837873135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066422787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840051122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002177988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840063854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840079299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840079623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840079731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955840079751</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">-367.955840079751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-367.955840080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.502506693682e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.716084199985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.632485385255e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22496599.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58938 IEndB=       58938 NGot=   939524096 MDV=   917977869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977869 LenY=   917964432</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=   6555 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="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.812880 -9.991602 -9.963885 -9.962740 -9.944659 -9.934443 -9.931276 -9.925508 -0.994837 -0.808166 -0.735114 -0.715410 -0.657055 -0.640560 -0.635201 -0.564704 -0.547376 -0.513290 -0.458524 -0.423274 -0.410977 -0.402180 -0.385334 -0.371989 -0.368282 -0.345099 -0.327072 -0.323458 -0.312070 -0.271551 -0.248461 -0.241411 -0.232698 -0.222362 -0.203666 -0.083948 -0.060278 -0.056346 -0.050295 0.006729 0.035359 0.037874 0.046837 0.053113 0.056472 0.056906 0.079175 0.090820 0.107049 0.132587 0.137084 0.156289 0.157226 0.161052 0.196072 0.222232 0.225000 0.231408 0.275211 0.290710 0.291479 0.322408 0.345954 0.352705 0.355331 0.358863 0.371645 0.388119 0.395205 0.399083 0.412062 0.429294 0.429513 0.447737 0.462098 0.486414 0.495496 0.530596 0.585545 0.605655 0.624367 0.660329 0.704787 0.740903 0.747577 0.753444 0.782999 0.842756 0.904958 0.930983 0.938845 0.943838 0.984023 0.991792 1.020039 1.036432 1.081356 1.122142 1.146744 1.204393 1.240803 1.270400 1.363610 1.707968 12.539730 13.439329 22.252028 22.504823 22.551641 22.598539 22.630543 22.661773 22.761517 41.505829</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.116375 15.956006 15.956756 15.957616 15.955702 15.954813 15.954538 15.956099 2.572686 1.525270 1.463130 1.417548 1.293272 0.864820 0.983155 1.527787 1.494756 1.479001 1.311558 1.338183 0.973467 1.340298 1.183557 1.111326 1.232045 1.831228 1.269530 1.373403 1.501610 0.942856 0.962210 0.570854 0.608021 0.845114 1.300747 1.251795 1.420812 1.278838 1.609304 1.235861 0.324778 0.302019 0.364885 0.304677 0.423266 0.186912 1.678768 1.084573 1.288265 1.285398 1.479982 1.401017 1.049327 1.517283 1.216600 1.488842 1.322404 1.188326 1.235213 1.281318 1.310178 1.767433 1.415009 1.842254 1.362283 1.751535 2.159108 2.312606 2.190151 1.546056 2.360567 1.497220 1.879412 1.788118 1.670697 1.580824 2.360884 2.161983 3.120940 1.742277 3.215193 2.033671 2.524448 1.814308 1.162607 2.377752 1.175272 2.994300 2.579750 2.884134 2.868253 2.663346 2.673767 2.541449 2.537226 2.533864 2.602466 2.324339 2.351985 2.216390 2.513925 2.532920 2.820215 5.098641 2.807149 2.915938 57.388832 57.373755 57.371107 57.397505 57.385904 57.380791 57.382362 105.845419</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.502506693682D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT283.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 02:46:36 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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">I I O C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.150765 0.111997 -0.404929 0.377904 0.320387 -0.321297 -0.525209 -0.858452 -0.375288 -0.122311 0.256831 0.240617 0.240459 0.258216 0.272927 0.377382</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.93444 -9.93128 -9.92551 -0.99484 -0.80817 -0.73511 -0.71541 -0.65706 -0.64056 -0.63520 -0.56470 -0.54738 -0.51329 -0.45852 -0.42327 -0.41098 -0.40218 -0.38533 -0.37199 -0.36828 -0.34510 -0.32707 -0.32346 -0.31207 -0.27155 -0.24846 -0.24141 -0.23270 -0.22236 -0.20367</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.08395 -0.06028 -0.05635 -0.05030 0.00673 0.03536 0.03787 0.04684 0.05311 0.05647 0.05691 0.07918 0.09082 0.10705 0.13259 0.13708 0.15629 0.15723 0.16105 0.19607 0.22223 0.22500 0.23141 0.27521 0.29071 0.29148 0.32241 0.34595 0.35271 0.35533 0.35886 0.37164 0.38812 0.39521 0.39908 0.41206 0.42929 0.42951 0.44774 0.46210 0.48641 0.49550 0.53060 0.58554 0.60565 0.62437 0.66033 0.70479 0.74090 0.74758 0.75344 0.78300 0.84276 0.90496 0.93098 0.93884 0.94384 0.98402 0.99179 1.02004 1.03643 1.08136 1.12214 1.14674 1.20439 1.24080 1.27040 1.36361 1.70797 12.53973 13.43933 22.25203 22.50482 22.55164 22.59854 22.63054 22.66177 22.76152 41.50583</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7299</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.5724 -77.4232 -91.8110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5110 -0.0005 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6368 8.5123 -5.8755 5.5110 -0.0005 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.6914 -140.2436 -0.0042 -40.4368 -54.6046 0.0017 -30.1133 -47.9679 -0.0039 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2684.0389 -1568.9037 -140.3856 171.9112 -0.1594 87.9865 -0.0100 -0.2011 -0.0224 -679.0971 -517.6857 -311.9252 0.0054 -0.0615 48.6795</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">-367.9558401</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.434E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.277E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9604311,6.3287103,-4.3682793,4.0973136,-0.0003704,0.0007794</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6I2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3189358 -1.4323731 0.0000672</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="-1.98770296"
                        y3="2.73241414"
                        z3="-0.00020033">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000098593 0.000037444 -0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000110028 0.000073423 0.000000132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001501954 0.000353684 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000321274 0.001049365 0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.002080868 0.000738502 0.000002849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000126632 0.000065650 -0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000695143 -0.001147978 -0.000000193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000258753 -0.001223341 -0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000692483 -0.000280378 -0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000052345 0.000319823 0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000131751 0.000109062 0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000102671 0.000230032 -0.000125222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000105428 0.000230096 0.000123236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048643 0.000278184 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021949 -0.000095278 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000074944 -0.000738290 -0.000001106</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="3.77480638"
                        y3="0.57534552"
                        z3="0.00055859"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.51216658"
                        y3="-0.41024782"
                        z3="-0.00040054"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22813618"
                        y3="-1.34951023"
                        z3="-0.00019755"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12687769"
                        y3="-0.24088937"
                        z3="-0.00024309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.16322385"
                        y3="-1.09823173"
                        z3="0.00003669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62493094"
                        y3="1.0834085"
                        z3="-0.000108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7744929"
                        y3="-2.76523888"
                        z3="-0.00031185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65013018"
                        y3="0.22625749"
                        z3="0.00020057"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76632518"
                        y3="1.32699611"
                        z3="0.00011277"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.85827469"
                        y3="-1.94328005"
                        z3="0.00007705"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.39112908"
                        y3="-2.97564247"
                        z3="0.89729016"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.39253681"
                        y3="-2.97501105"
                        z3="-0.89709559"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.04585387"
                        y3="-3.50127255"
                        z3="-0.00125639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.14244666"
                        y3="2.35261603"
                        z3="0.00022838"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.76078767"
                        y3="-1.36721564"
                        z3="-0.00028987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.8832399999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220313</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6I2O)]</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">#pfreq=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="-1.9877"
                        y3="2.73241"
                        z3="-0.0002"/>
                  <atom elementType="I"
                        id="a2"
                        x3="3.77481"
                        y3="0.57535"
                        z3="0.00056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.51217"
                        y3="-0.41025"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22814"
                        y3="-1.34951"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12688"
                        y3="-0.24089"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.16322"
                        y3="-1.09823"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62493"
                        y3="1.08341"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77449"
                        y3="-2.76524"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65013"
                        y3="0.22626"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76633"
                        y3="1.3270"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.85828"
                        y3="-1.94328"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.39113"
                        y3="-2.97564"
                        z3="0.89729"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.39254"
                        y3="-2.97501"
                        z3="-0.8971"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.04585"
                        y3="-3.50127"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.14245"
                        y3="2.35262"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.76079"
                        y3="-1.36722"
                        z3="-0.00029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C7H6I2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.8832399999999</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/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/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-22109.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=000220313-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">000220313</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">127 127 16 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">126.9004000 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">5 5 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.002196 0.000548 0.007905 0.002376</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.352908e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">434.6291333346</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="-1.987703"
                                 y3="2.732414"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="3.774806"
                                 y3="0.575346"
                                 z3="0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.512167"
                                 y3="-0.410248"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.228136"
                                 y3="-1.34951"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.126878"
                                 y3="-0.240889"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.163224"
                                 y3="-1.098232"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.624931"
                                 y3="1.083409"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.774493"
                                 y3="-2.765239"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.65013"
                                 y3="0.226257"
                                 z3="0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.766325"
                                 y3="1.326996"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.858275"
                                 y3="-1.94328"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.391129"
                                 y3="-2.975642"
                                 z3="0.89729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.392537"
                                 y3="-2.975011"
                                 z3="-0.897096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.045854"
                                 y3="-3.501273"
                                 z3="-0.001256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.142447"
                                 y3="2.352616"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.760788"
                                 y3="-1.367216"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6I2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.8832399999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 6.153004 0.000000 3.186124 6.363759 0.000000 4.445017 4.441691 2.469618 0.000000 3.095408 4.969180 1.395603 1.427157 0.000000 4.960059 3.101810 3.739227 1.413868 2.445323 0.000000 2.139244 4.428974 2.406797 2.465064 1.416233 2.820825 0.000000 5.629926 5.644079 2.926686 1.517496 2.548827 2.556102 3.851553 0.000000 4.417539 2.153163 4.210683 2.451719 2.816025 1.411152 2.431175 3.850694 0.000000 3.091904 3.100957 3.710327 2.855282 2.458146 2.457491 1.412419 4.372700 1.411644 0.000000 6.054227 3.164896 4.631517 2.169256 3.436462 1.094167 3.914991 2.758094 2.179499 3.447762 0.000000 5.808898 6.332498 2.940038 2.191425 2.890375 3.294609 4.227089 1.109143 4.506238 4.896144 3.525534 0.000000 5.808041 6.333423 2.938646 2.191463 2.889696 3.295309 4.226651 1.109146 4.506782 4.896216 3.526637 1.794387 0.000000 6.556997 5.524845 4.012220 2.169137 3.464882 2.650118 4.633494 1.102142 4.058101 4.881727 2.390024 1.774428 1.774387 0.000000 3.153107 3.176162 4.581443 3.947687 3.446172 3.450911 2.175893 5.465080 2.186125 1.092412 4.355127 5.967752 5.967826 5.955714 0.000000 4.171885 6.818177 0.988737 2.532714 1.984509 3.933220 3.250761 2.428958 4.689920 4.438390 4.654846 2.295354 2.293769 3.525825 5.391882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6I2O</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="2.890914"
                                 y3="-1.045733"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.249502"
                                 y3="-0.652351"
                                 z3="0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.481539"
                                 y3="2.113982"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.02328"
                                 y3="2.350567"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.204882"
                                 y3="1.550196"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.235433"
                                 y3="1.706621"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.10852"
                                 y3="0.137245"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.135631"
                                 y3="3.863899"
                                 z3="-0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.317345"
                                 y3="0.297849"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.152323"
                                 y3="-0.49931"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.145665"
                                 y3="2.313811"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.66476"
                                 y3="4.244072"
                                 z3="0.897218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.66629"
                                 y3="4.243877"
                                 z3="-0.897168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.862902"
                                 y3="4.330425"
                                 z3="-0.001328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.214877"
                                 y3="-1.58993"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.441978"
                                 y3="3.101927"
                                 z3="-0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6I2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.8832399999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7842456 0.1955089 0.1566527</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= 2485 NPrTT= 12133 LenC2= 2454 LenP2D= 8996.</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= 114 RedAO= T EigKep= 5.96D-04 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16.</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">-367.820320218088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.847144586627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026824368539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.949055474900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101910888272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.949937096652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000881621752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955342962220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005405865568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955824700778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481738559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955849776744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025075966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955853819041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004042297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955853968508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955854036743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955854038799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955854040129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955854040143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.955854040148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-367.955854040</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.502506413949e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.716084204334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.632485755645e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22496783.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59122 IEndB=       59122 NGot=   939524096 MDV=   917977685</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977685 LenY=   917964248</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=   6555 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523818 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=22486892.</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= 6555 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.42D-15 1.96D-09 XBig12= 3.82D+02 8.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 5.42D-15 1.96D-09 XBig12= 6.38D+01 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 5.42D-15 1.96D-09 XBig12= 5.68D-01 2.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 5.42D-15 1.96D-09 XBig12= 7.19D-04 4.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.42D-15 1.96D-09 XBig12= 8.53D-08 3.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.42D-15 1.96D-09 XBig12= 1.41D-11 5.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.42D-15 1.96D-09 XBig12= 1.54D-15 6.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 243 with 51 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 124.32 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">191.900 1.098 138.363 -0.016 -0.005 42.688</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">344.972 3.259 248.113 -0.036 -0.015 61.755</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">PT465.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 02:48:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.81288 -9.99160 -9.96388 -9.96274 -9.94466 -9.93444 -9.93128 -9.92551 -0.99484 -0.80817 -0.73511 -0.71541 -0.65706 -0.64056 -0.63520 -0.56470 -0.54738 -0.51329 -0.45853 -0.42327 -0.41098 -0.40218 -0.38533 -0.37199 -0.36828 -0.34510 -0.32707 -0.32346 -0.31207 -0.27155 -0.24846 -0.24141 -0.23269 -0.22236 -0.20366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.08395 -0.06028 -0.05635 -0.05030 0.00673 0.03533 0.03784 0.04684 0.05312 0.05647 0.05688 0.07917 0.09083 0.10704 0.13258 0.13708 0.15629 0.15723 0.16105 0.19607 0.22222 0.22500 0.23139 0.27521 0.29070 0.29156 0.32241 0.34595 0.35272 0.35533 0.35886 0.37164 0.38810 0.39519 0.39908 0.41206 0.42928 0.42945 0.44774 0.46209 0.48639 0.49550 0.53058 0.58556 0.60565 0.62437 0.66031 0.70481 0.74090 0.74758 0.75345 0.78299 0.84276 0.90498 0.93099 0.93885 0.94384 0.98403 0.99180 1.02005 1.03643 1.08138 1.12213 1.14675 1.20440 1.24079 1.27040 1.36363 1.70794 12.53974 13.43933 22.25203 22.50482 22.55164 22.59854 22.63054 22.66177 22.76152 41.50583</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">I I O C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">0.140602 0.104417 -0.408614 0.352858 0.309962 -0.312377 -0.495269 -0.847662 -0.353097 -0.128970 0.254585 0.239444 0.239327 0.255878 0.272516 0.376397</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">I I O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.140602 0.104417 -0.032217 0.352858 0.309962 -0.057792 -0.495269 -0.113013 -0.353097 0.143547</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">-1.10040967e-01 1.46345521e+00 6.72892885e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91899741e+02 1.09841173e+00 1.38363232e+02 -1.62009830e-02 -4.70837366e-03 4.26881226e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9129 0.0002 0.0005 0.0005 4.0809 9.8547 89.1241 90.9370 104.6122</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">89.1186 90.9290 104.6082 157.2983 166.9182 195.8029 207.3438 279.6915 286.1169 309.0195 323.7696 474.7541 489.4364 541.8861 549.7645 634.9331 718.6860 784.3289 845.7167 873.4775 884.7550 983.5054 1042.1761 1098.1258 1106.0649 1170.8923 1250.2444 1274.8598 1364.9071 1385.2616 1397.9961 1438.3034 1477.3392 1478.4065 1549.3956 1596.6060 2954.9731 3024.6370 3089.7783 3159.9124 3178.8728 3589.8742</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">4.5559 25.9667 5.8369 1.1178 5.4706 2.4717 12.4244 7.3987 1.4543 3.8781 3.4663 4.5986 3.9500 4.2795 3.9659 8.9289 5.3398 6.7118 6.0736 1.3692 1.3452 1.5736 1.5001 2.2415 1.7487 3.2794 1.2820 2.3370 5.2859 3.3504 1.3858 2.5819 1.0434 1.2163 6.2812 7.0882 1.0403 1.0982 1.0943 1.0923 1.0932 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0213 0.1265 0.0376 0.0163 0.0898 0.0558 0.3147 0.3410 0.0701 0.2182 0.2141 0.6107 0.5575 0.7404 0.7062 2.1208 1.6250 2.4327 2.5595 0.6155 0.6204 0.8968 0.9600 1.5925 1.2604 2.6490 1.1807 2.2378 5.8020 3.7880 1.5958 3.1470 1.3418 1.5663 8.8842 10.6459 5.3519 5.9192 6.1553 6.4262 6.5088 8.0903</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.1612 0.0093 2.5369 0.0515 2.7694 9.2570 0.1659 0.2204 104.2671 3.0512 23.3512 10.0796 0.0774 1.2320 9.1745 58.0080 11.4585 9.4854 27.2552 28.3589 1.3290 6.4829 6.0429 24.1096 65.4036 211.0271 25.0907 5.7220 31.6392 9.0677 34.7803 92.5292 16.4080 55.6472 29.4666 2.0963 30.3026 18.9321 10.4109 3.4795 0.0385 48.1568</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">53 53 8 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.38 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.30 -0.28 0.09 -0.06 0.28 -0.09 -0.06 0.00 0.00 -0.54 0.00 0.00 -0.05 0.00 0.00 0.43 0.27 0.09 0.00 -0.25 0.11 0.00 -0.04 -0.21 0.00 -0.03 -0.24 0.00 -0.03 -0.23 0.00 -0.01 -0.25 0.00 0.00 -0.24 0.00 -0.04 -0.24 0.00 -0.02 -0.25 0.00 -0.01 -0.27 0.00 -0.01 -0.25 0.00 -0.05 -0.24 0.00 -0.05 -0.24 0.00 -0.05 -0.25 0.00 0.00 -0.27 0.00 -0.06 -0.21 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 -0.26 0.00 0.00 0.24 0.00 0.00 -0.28 0.00 0.00 -0.37 0.00 0.00 -0.05 -0.06 -0.20 0.35 0.06 0.20 0.35 0.00 0.00 0.28 0.00 0.00 -0.43 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.02 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                        <array dataType="xsd:double" id="a1.18" size="3">-0.001599046 0.000292877 0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000282647 0.001120465 0.000000826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.002195835 0.000847882 0.000002764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000162888 0.000007647 -0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000667026 -0.001113128 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000345220 -0.001252516 -0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000683662 -0.000327928 -0.000000720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000069981 0.000259953 0.000000474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000113540 0.000046527 0.000000144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000100752 0.000248501 -0.000124690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000103096 0.000248739 0.000122525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025695 0.000221798 0.000002297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000101622 -0.000140727 -0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000061045 -0.000701352 -0.000000984</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="3.774806"
                        y3="0.575346"
                        z3="0.000559"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.512167"
                        y3="-0.410248"
                        z3="-0.000401"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.228136"
                        y3="-1.34951"
                        z3="-0.000198"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.126878"
                        y3="-0.240889"
                        z3="-0.000243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.163224"
                        y3="-1.098232"
                        z3="0.000037"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.624931"
                        y3="1.083409"
                        z3="-0.000108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.774493"
                        y3="-2.765239"
                        z3="-0.000312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65013"
                        y3="0.226257"
                        z3="0.000201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.766325"
                        y3="1.326996"
                        z3="0.000113"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.858275"
                        y3="-1.94328"
                        z3="0.000077"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.391129"
                        y3="-2.975642"
                        z3="0.89729"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.392537"
                        y3="-2.975011"
                        z3="-0.897096"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.045854"
                        y3="-3.501273"
                        z3="-0.001256"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.142447"
                        y3="2.352616"
                        z3="0.000228"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.760788"
                        y3="-1.367216"
                        z3="-0.00029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.8832399999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6I2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,10,4,9,7,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIOC3C3C3C3CC3C3HHHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s6;s8;s8;s8;s10;s3;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
