<?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">000211522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="0.1637"
                        y3="-2.74291"
                        z3="0.22656"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.23758"
                        y3="2.38608"
                        z3="0.45733"/>
                  <atom elementType="I"
                        id="a3"
                        x3="2.6100"
                        y3="2.88763"
                        z3="0.2596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.05763"
                        y3="-0.07829"
                        z3="-1.96664"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.83836"
                        y3="-0.58583"
                        z3="-0.70876"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.43108"
                        y3="-1.08049"
                        z3="0.69335"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.39895"
                        y3="-0.45718"
                        z3="-0.10237"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.56678"
                        y3="-0.94045"
                        z3="0.19127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.33491"
                        y3="-0.06371"
                        z3="0.1970"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.11346"
                        y3="0.15463"
                        z3="0.07797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0533"
                        y3="-0.63781"
                        z3="0.13324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75792"
                        y3="-0.87917"
                        z3="-1.4947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.41762"
                        y3="1.33412"
                        z3="0.29528"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98261"
                        y3="1.55137"
                        z3="0.19583"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.14545"
                        y3="-1.07817"
                        z3="1.59875"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.27727"
                        y3="2.13589"
                        z3="0.30398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63818"
                        y3="-0.49873"
                        z3="-0.78994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.33502"
                        y3="-0.62336"
                        z3="0.95208"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.21428"
                        y3="0.29346"
                        z3="-2.35295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.86847"
                        y3="-0.27064"
                        z3="2.33046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28623"
                        y3="-1.98464"
                        z3="-0.17143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57727"
                        y3="-1.63596"
                        z3="-1.40841"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8815"
                        y3="-1.38772"
                        z3="-1.95494"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.44681"
                        y3="-1.60134"
                        z3="2.26375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37902"
                        y3="-0.10429"
                        z3="2.05371"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.08659"
                        y3="-1.64842"
                        z3="1.58372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.37104"
                        y3="3.2279"
                        z3="0.39213"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.42678"
                        y3="1.04416"
                        z3="-2.4878"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.07668"
                        y3="0.80743"
                        z3="-1.90439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.52114"
                        y3="-0.04922"
                        z3="-3.34792"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92379"
                        y3="-0.76439"
                        z3="2.5970"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73396"
                        y3="0.81522"
                        z3="2.45788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.62102"
                        y3="-0.58604"
                        z3="3.07192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.72824"
                        y3="0.21304"
                        z3="-2.64168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C13H14I3NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">598.8574100000002</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/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/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-2754.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=000211522.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">000211522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 14 15 15 15 16 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 13 14 17 34 17 18 10 12 18 9 15 17 21 11 13 11 14 19 22 23 16 16 24 25 26 27 20 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">2.1183 2.1083 2.1067 1.3778 0.9951 1.2061 1.2154 1.435 1.4985 1.4198 1.512 1.528 1.5185 1.1404 1.4058 1.4037 1.4115 1.4078 1.5231 1.1187 1.1129 1.394 1.3931 1.0973 1.1 1.1005 1.0996 1.4973 1.0963 1.0996 1.0962 1.0988 1.1016 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">17 10 10 12 9 9 9 15 15 17 8 8 11 7 7 11 1 1 9 7 7 7 19 19 22 2 2 9 3 3 10 8 8 8 24 24 25 13 13 14 4 4 5 6 6 7 12 12 12 28 28 29 18 18 18 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 12 18 18 15 17 21 17 21 21 11 13 13 11 14 14 9 10 10 19 22 23 22 23 23 9 16 16 10 16 16 24 25 26 25 26 26 14 27 27 5 8 8 7 20 20 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">112.6255 116.8341 123.1738 119.9454 110.9352 114.1183 109.3715 110.7456 107.673 103.5568 120.384 121.983 117.6177 120.3999 121.1162 118.4829 119.8172 118.3569 121.7425 112.2421 107.1145 108.9218 110.1717 110.7768 107.431 123.5802 114.7515 121.6661 124.0594 115.4762 120.4546 111.1056 112.4323 110.976 107.8581 107.8012 106.4286 119.8678 120.1277 120.0041 119.9213 110.0792 129.6152 118.7172 124.4401 116.788 112.4122 111.4063 110.7725 107.0669 107.6688 107.2677 112.6656 112.132 109.8169 108.0543 107.167 106.7118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">34 34 12 12 18 18 10 10 10 18 18 18 10 10 12 12 15 15 17 17 21 21 9 9 9 17 17 17 21 21 21 9 9 15 15 21 21 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 7 7 7 22 22 22 23 23 23 2 2 9 9 3 3 10 10 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">17 17 10 10 10 10 12 12 12 12 12 12 18 18 18 18 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 8 11 14 11 14 19 22 23 19 22 23 6 20 6 20 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 1 10 1 10 2 16 2 16 1 9 1 9 3 16 3 16 28 29 30 28 29 30 28 29 30 14 27 14 27 13 27 13 27 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">5.946 179.4964 78.6 -101.0315 -103.8902 76.4782 78.837 -160.1161 -44.21 -98.7576 22.2894 138.1954 -175.7077 6.8605 1.7278 -175.704 102.1445 -76.3982 -131.9248 49.5325 -16.4793 164.978 -64.6375 56.3576 175.4331 167.5742 -71.4307 47.6449 55.0072 176.0023 -64.9222 39.9381 -147.3225 165.9682 -21.2924 -78.864 93.8754 -6.1848 177.1906 172.4202 -4.2043 0.3752 179.8045 -178.2061 1.2233 8.7131 -174.6148 -171.6458 5.0263 -4.3885 176.8056 175.973 -2.8328 -62.5128 57.6639 176.9847 178.2156 -61.6077 57.7131 59.4839 179.6606 -61.0187 -179.6785 0.0895 0.8451 -179.387 -178.9211 1.3106 -0.0169 -179.7852 -125.3245 112.5067 -5.9524 51.9443 -70.2244 171.3165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10585 NPrTT= 52098 LenC2= 9722 LenP2D= 31508.</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= 231 RedAO= T EigKep= 3.73D-04 NBF= 231</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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 12 out of a maximum of 178</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="96">0.00090 0.00393 0.00437 0.00520 0.00801 0.01025 0.01054 0.01478 0.01621 0.01763 0.01815 0.01959 0.01986 0.02014 0.02088 0.02143 0.02180 0.03389 0.03426 0.04085 0.04175 0.05074 0.05233 0.05457 0.05528 0.05692 0.05772 0.05855 0.06415 0.06687 0.07226 0.07605 0.09643 0.12653 0.13225 0.13771 0.13919 0.15065 0.15838 0.15878 0.16000 0.16000 0.16003 0.16015 0.16032 0.16080 0.16112 0.16216 0.19561 0.20570 0.21801 0.23669 0.24023 0.24371 0.24629 0.24956 0.24991 0.25009 0.25050 0.25231 0.25651 0.26451 0.27918 0.29624 0.29830 0.30054 0.30572 0.31393 0.31788 0.32296 0.32507 0.32770 0.33397 0.33551 0.33629 0.33712 0.33733 0.33760 0.33841 0.33996 0.34111 0.34148 0.38031 0.40277 0.40727 0.41498 0.42721 0.43450 0.46393 0.47151 0.48493 0.49031 0.54387 0.60435 0.87056 1.00702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05103361D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189921 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000118 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">4.09750 4.07909 4.05677 2.64805 1.88141 2.35905 2.39137 2.70766 2.82938 2.66473 2.88724 2.92612 2.89520 2.09733 2.69641 2.69303 2.70534 2.68734 2.91072 2.08620 2.08712 2.66158 2.66133 2.08591 2.08261 2.08395 2.06213 2.87978 2.08475 2.08326 2.09017 2.08699 2.08826 2.07848 1.90644 2.07540 2.14582 2.05892 1.97530 2.00447 1.86370 1.95499 1.85809 1.78827 2.11916 2.14561 2.01727 2.11463 2.12836 2.04000 2.09851 2.01918 2.16488 1.99049 1.86137 1.87541 1.90993 1.93236 1.89061 2.14222 2.00429 2.13668 2.12461 2.04470 2.11384 1.91517 1.95383 1.91386 1.89777 1.90060 1.88162 2.09297 2.09801 2.09218 2.13674 1.94140 2.19916 2.09711 2.14056 2.04533 1.95317 1.92635 1.90504 1.89971 1.88986 1.88827 1.95202 1.94045 1.88167 1.88544 1.90815 1.89531 0.04165 3.07331 1.35172 -1.76787 -1.70433 1.45927 1.76598 -2.40697 -0.38280 -1.45688 0.65336 2.67752 3.12632 0.00491 0.06951 -3.05190 1.79121 -1.29673 -2.21680 0.97844 -0.24754 2.94770 -1.07196 1.03681 3.12437 2.91143 -1.26299 0.82457 0.97009 3.07885 -1.11677 0.63214 -2.62417 2.91716 -0.33915 -1.38114 1.64573 -0.02821 -3.13048 3.06347 -0.03881 -0.03990 3.10157 -3.13073 0.01074 0.09917 -3.08011 -3.06335 0.04055 -0.04450 3.10689 3.11821 -0.01359 -1.12017 0.99832 3.07143 3.08003 -1.08466 0.98845 0.99734 3.11583 -1.09424 -3.12804 0.00517 0.01367 -3.13631 3.13884 0.00561 -0.01211 3.13784 -2.23518 1.93868 -0.13693 0.88569 -1.22364 2.98394</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">0.00000 -0.00002 0.00000 -0.00006 0.00003 -0.00019 -0.00011 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00012 0.00007 0.00013 -0.00006 -0.00018 0.00005 -0.00001 0.00007 0.00002 -0.00010 -0.00008 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00006 -0.00001 0.00007 0.00006 -0.00007 0.00002 0.00000 -0.00004 0.00003 0.00021 -0.00015 -0.00006 -0.00025 0.00024 0.00001 0.00030 -0.00030 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00005 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00012 0.00003 0.00008 -0.00003 -0.00005 0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00008 0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">0.00002 -0.00001 0.00009 -0.00013 -0.00003 -0.00011 -0.00016 0.00009 -0.00013 -0.00003 -0.00003 -0.00004 -0.00011 0.00000 0.00010 0.00002 -0.00012 0.00003 -0.00011 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00007 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00012 -0.00015 0.00002 0.00013 0.00011 -0.00018 0.00023 -0.00007 -0.00025 0.00019 0.00038 -0.00033 -0.00004 -0.00013 0.00008 0.00005 0.00028 -0.00030 0.00001 0.00008 -0.00024 0.00013 0.00002 -0.00007 0.00008 0.00008 -0.00006 -0.00001 0.00017 -0.00011 -0.00007 0.00009 0.00014 0.00001 -0.00006 -0.00008 -0.00011 0.00006 -0.00002 -0.00004 -0.00011 -0.00002 -0.00003 0.00008 -0.00005 -0.00002 -0.00004 0.00027 0.00009 -0.00031 -0.00013 0.00012 0.00017 0.00013 -0.00009 -0.00003 -0.00011 -0.00007 0.00086 -0.00054 -0.00053 -0.00067 -0.00057 -0.00072 -0.00448 -0.00457 -0.00455 -0.00445 -0.00454 -0.00451 0.00108 0.00072 0.00105 0.00069 -0.00034 -0.00047 -0.00052 -0.00065 -0.00024 -0.00037 -0.00002 0.00006 0.00002 0.00021 0.00029 0.00025 0.00016 0.00024 0.00020 0.00043 -0.00103 0.00034 -0.00112 0.00012 -0.00134 -0.00041 0.00004 -0.00030 0.00015 -0.00061 -0.00030 -0.00075 -0.00044 0.00060 0.00018 0.00073 0.00031 -0.00082 -0.00038 -0.00095 -0.00052 0.00176 0.00153 0.00189 0.00200 0.00177 0.00213 0.00193 0.00170 0.00206 0.00054 0.00053 0.00025 0.00025 0.00067 0.00067 0.00026 0.00026 0.00015 -0.00001 0.00006 0.00053 0.00036 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">0.00003 -0.00007 -0.00011 0.00007 0.00011 0.00002 0.00017 -0.00016 0.00020 -0.00001 -0.00001 -0.00006 -0.00020 0.00030 -0.00010 -0.00018 -0.00004 0.00004 0.00017 0.00015 0.00010 -0.00018 -0.00014 -0.00006 -0.00006 -0.00010 0.00002 0.00008 -0.00012 -0.00016 -0.00002 -0.00005 -0.00005 -0.00011 -0.00023 -0.00010 -0.00016 0.00008 -0.00008 -0.00001 -0.00006 0.00002 0.00040 -0.00024 -0.00012 0.00020 -0.00006 -0.00029 0.00043 -0.00014 0.00006 -0.00009 0.00005 0.00020 0.00012 -0.00014 -0.00002 -0.00009 -0.00009 -0.00041 0.00022 0.00018 -0.00020 0.00005 0.00016 -0.00011 -0.00025 -0.00003 0.00009 0.00013 0.00019 -0.00017 0.00006 0.00011 -0.00037 0.00007 0.00021 -0.00015 -0.00021 0.00040 0.00019 -0.00021 -0.00034 0.00048 0.00010 -0.00022 -0.00025 -0.00009 -0.00005 0.00012 0.00015 0.00013 0.00016 -0.00067 0.00004 0.00049 0.00258 0.00303 0.00596 0.00615 0.00604 0.00353 0.00372 0.00361 -0.00031 -0.00231 0.00222 0.00022 -0.00125 -0.00177 -0.00131 -0.00183 -0.00165 -0.00217 -0.00055 -0.00069 -0.00063 -0.00048 -0.00061 -0.00056 -0.00042 -0.00056 -0.00050 0.00180 0.00089 0.00169 0.00078 0.00203 0.00112 -0.00016 -0.00079 0.00033 -0.00030 0.00123 0.00150 0.00074 0.00101 -0.00084 -0.00024 -0.00126 -0.00066 0.00134 0.00052 0.00177 0.00095 -0.00065 -0.00005 -0.00066 -0.00092 -0.00033 -0.00094 -0.00075 -0.00016 -0.00076 -0.00050 -0.00050 -0.00075 -0.00075 -0.00107 -0.00107 -0.00029 -0.00029 -0.00112 -0.00105 -0.00112 0.00093 0.00101 0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">0.00006 -0.00008 -0.00002 -0.00006 0.00008 -0.00009 0.00000 -0.00007 0.00007 -0.00004 -0.00004 -0.00010 -0.00031 0.00030 0.00000 -0.00016 -0.00016 0.00008 0.00006 0.00016 0.00008 -0.00019 -0.00015 -0.00007 -0.00008 -0.00008 0.00002 0.00001 -0.00013 -0.00012 -0.00004 -0.00006 -0.00006 -0.00009 -0.00010 -0.00025 -0.00014 0.00021 0.00002 -0.00019 0.00017 -0.00005 0.00015 -0.00005 0.00026 -0.00013 -0.00010 -0.00042 0.00051 -0.00009 0.00034 -0.00038 0.00005 0.00028 -0.00012 -0.00001 0.00001 -0.00015 -0.00001 -0.00033 0.00016 0.00017 -0.00003 -0.00006 0.00009 -0.00002 -0.00011 -0.00002 0.00003 0.00005 0.00008 -0.00011 0.00004 0.00007 -0.00048 0.00006 0.00018 -0.00007 -0.00026 0.00037 0.00015 0.00005 -0.00025 0.00017 -0.00003 -0.00010 -0.00008 0.00004 -0.00015 0.00009 0.00004 0.00006 0.00101 -0.00121 -0.00049 -0.00019 0.00201 0.00231 0.00148 0.00157 0.00149 -0.00092 -0.00082 -0.00090 0.00078 -0.00159 0.00328 0.00091 -0.00160 -0.00225 -0.00183 -0.00248 -0.00190 -0.00254 -0.00058 -0.00063 -0.00061 -0.00027 -0.00032 -0.00031 -0.00027 -0.00032 -0.00030 0.00223 -0.00014 0.00203 -0.00034 0.00215 -0.00022 -0.00057 -0.00075 0.00003 -0.00015 0.00062 0.00120 0.00000 0.00058 -0.00025 -0.00006 -0.00053 -0.00034 0.00052 0.00014 0.00082 0.00043 0.00111 0.00147 0.00123 0.00108 0.00144 0.00119 0.00119 0.00154 0.00130 0.00003 0.00003 -0.00050 -0.00051 -0.00040 -0.00040 -0.00003 -0.00003 -0.00097 -0.00106 -0.00106 0.00146 0.00137 0.00137</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">4.09756 4.07901 4.05675 2.64799 1.88149 2.35896 2.39137 2.70759 2.82945 2.66469 2.88720 2.92602 2.89488 2.09763 2.69641 2.69287 2.70517 2.68742 2.91078 2.08635 2.08720 2.66139 2.66117 2.08584 2.08253 2.08387 2.06216 2.87979 2.08462 2.08314 2.09014 2.08692 2.08820 2.07839 1.90633 2.07514 2.14568 2.05913 1.97532 2.00428 1.86387 1.95494 1.85824 1.78821 2.11942 2.14548 2.01718 2.11421 2.12887 2.03990 2.09885 2.01880 2.16493 1.99077 1.86125 1.87540 1.90994 1.93221 1.89059 2.14189 2.00445 2.13685 2.12458 2.04464 2.11393 1.91515 1.95373 1.91384 1.89780 1.90065 1.88170 2.09285 2.09805 2.09226 2.13626 1.94146 2.19934 2.09704 2.14030 2.04570 1.95332 1.92640 1.90479 1.89988 1.88983 1.88817 1.95195 1.94049 1.88152 1.88553 1.90819 1.89536 0.04266 3.07210 1.35123 -1.76806 -1.70232 1.46158 1.76745 -2.40540 -0.38131 -1.45780 0.65254 2.67662 3.12710 0.00332 0.07279 -3.05099 1.78961 -1.29898 -2.21863 0.97596 -0.24943 2.94516 -1.07253 1.03618 3.12375 2.91116 -1.26331 0.82426 0.96982 3.07854 -1.11708 0.63437 -2.62431 2.91920 -0.33949 -1.37899 1.64551 -0.02877 -3.13123 3.06350 -0.03895 -0.03928 3.10277 -3.13074 0.01131 0.09892 -3.08017 -3.06388 0.04021 -0.04397 3.10703 3.11903 -0.01316 -1.11906 0.99980 3.07266 3.08112 -1.08322 0.98964 0.99853 3.11738 -1.09295 -3.12800 0.00520 0.01316 -3.13681 3.13844 0.00521 -0.01214 3.13781 -2.23615 1.93762 -0.13799 0.88715 -1.22227 2.98530</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">0.000301 0.000062 0.006973 0.001899</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">-1.308791e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 14 15 15 15 16 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 13 14 17 34 17 18 10 12 18 9 15 17 21 11 13 11 14 19 22 23 16 16 24 25 26 27 20 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">2.1683 2.1586 2.1468 1.4013 0.9956 1.2484 1.2655 1.4328 1.4972 1.4101 1.5279 1.5484 1.5321 1.1099 1.4269 1.4251 1.4316 1.4221 1.5403 1.104 1.1045 1.4084 1.4083 1.1038 1.1021 1.1028 1.0912 1.5239 1.1032 1.1024 1.1061 1.1044 1.1051 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">17 10 10 12 9 9 9 15 15 17 8 8 11 7 7 11 1 1 9 7 7 7 19 19 22 2 2 9 3 3 10 8 8 8 24 24 25 13 13 14 4 4 5 6 6 7 12 12 12 28 28 29 18 18 18 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 12 18 18 15 17 21 17 21 21 11 13 13 11 14 14 9 10 10 19 22 23 22 23 23 9 16 16 10 16 16 24 25 26 25 26 26 14 27 27 5 8 8 7 20 20 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.2309 118.9114 122.9467 117.9675 113.1763 114.8479 106.7822 112.0128 106.461 102.4602 121.4191 122.9342 115.5812 121.1593 121.9462 116.8832 120.2356 115.6906 124.0386 114.0467 106.6485 107.4532 109.4312 110.7162 108.3237 122.7401 114.8372 122.4227 121.731 117.1528 121.114 109.7312 111.9464 109.6563 108.7343 108.8964 107.8089 119.9181 120.2069 119.8733 122.4262 111.234 126.0027 120.1555 122.6451 117.1888 111.9083 110.3716 109.1506 108.8453 108.2811 108.1898 111.8426 111.1798 107.8115 108.0278 109.3291 108.593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">34 34 12 12 18 18 10 10 10 18 18 18 10 10 12 12 15 15 17 17 21 21 9 9 9 17 17 17 21 21 21 9 9 15 15 21 21 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 7 7 7 22 22 22 23 23 23 2 2 9 9 3 3 10 10 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">17 17 10 10 10 10 12 12 12 12 12 12 18 18 18 18 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 8 11 14 11 14 19 22 23 19 22 23 6 20 6 20 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 1 10 1 10 2 16 2 16 1 9 1 9 3 16 3 16 28 29 30 28 29 30 28 29 30 14 27 14 27 13 27 13 27 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">2.3862 176.0875 77.448 -101.2914 -97.6508 83.6098 101.183 -137.9091 -21.9331 -83.4733 37.4346 153.4106 179.1249 0.2812 3.9826 -174.8612 102.6288 -74.2974 -127.0132 56.0606 -14.1828 168.891 -61.4187 59.4047 179.0129 166.8129 -72.3637 47.2445 55.5819 176.4052 -63.9865 36.2191 -150.3539 167.1412 -19.4318 -79.1336 94.2933 -1.6161 -179.3634 175.5239 -2.2234 -2.2859 177.7071 -179.3778 0.6152 5.6822 -176.4774 -175.5171 2.3233 -2.5494 178.0118 178.66 -0.7788 -64.181 57.1998 175.9801 176.473 -62.1462 56.6341 57.1434 178.5242 -62.6955 -179.2233 0.2963 0.7832 -179.6972 179.8425 0.3213 -0.6939 179.7849 -128.0663 111.078 -7.8457 50.7464 -70.1094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.163696"
                                 y3="-2.742913"
                                 z3="0.22656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.237581"
                                 y3="2.386084"
                                 z3="0.457329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="2.609996"
                                 y3="2.887625"
                                 z3="0.259596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.057628"
                                 y3="-0.078288"
                                 z3="-1.966638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.838361"
                                 y3="-0.585828"
                                 z3="-0.70876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.43108"
                                 y3="-1.080491"
                                 z3="0.693351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.398948"
                                 y3="-0.457182"
                                 z3="-0.102366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.566781"
                                 y3="-0.940445"
                                 z3="0.191273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.334909"
                                 y3="-0.063714"
                                 z3="0.197002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.11346"
                                 y3="0.154634"
                                 z3="0.077965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.053303"
                                 y3="-0.63781"
                                 z3="0.133242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.757918"
                                 y3="-0.879174"
                                 z3="-1.494701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.417623"
                                 y3="1.33412"
                                 z3="0.295278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.982611"
                                 y3="1.551367"
                                 z3="0.195834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.145449"
                                 y3="-1.078167"
                                 z3="1.598754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.277268"
                                 y3="2.135892"
                                 z3="0.303977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.638182"
                                 y3="-0.498728"
                                 z3="-0.789935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.335018"
                                 y3="-0.623355"
                                 z3="0.952084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.214276"
                                 y3="0.293464"
                                 z3="-2.352954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.868474"
                                 y3="-0.270638"
                                 z3="2.330458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.286233"
                                 y3="-1.984641"
                                 z3="-0.171427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.57727"
                                 y3="-1.635962"
                                 z3="-1.408409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8815"
                                 y3="-1.387715"
                                 z3="-1.954935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.446812"
                                 y3="-1.601338"
                                 z3="2.263751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.379019"
                                 y3="-0.104287"
                                 z3="2.053714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.086586"
                                 y3="-1.648416"
                                 z3="1.583717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.371043"
                                 y3="3.227904"
                                 z3="0.392129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.426781"
                                 y3="1.044159"
                                 z3="-2.487799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.07668"
                                 y3="0.807428"
                                 z3="-1.904392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.521143"
                                 y3="-0.049215"
                                 z3="-3.347918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.923793"
                                 y3="-0.764389"
                                 z3="2.597003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.733957"
                                 y3="0.815223"
                                 z3="2.457878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.621023"
                                 y3="-0.586042"
                                 z3="3.071917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.728243"
                                 y3="0.213037"
                                 z3="-2.641679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H14I3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">598.8574100000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.158616 0.000000 6.139091 5.872376 0.000000 4.720940 3.461377 6.773088 0.000000 5.527062 3.571347 8.275301 2.238496 0.000000 4.603489 8.419098 4.387532 8.010037 9.387925 0.000000 3.213893 6.337813 3.370948 5.778693 7.263808 2.269634 0.000000 3.271948 3.403903 6.438774 2.375042 2.468985 7.017247 4.997823 0.000000 3.069983 3.112787 4.927129 2.765739 3.656116 5.875953 3.766447 1.512018 0.000000 3.052853 4.904574 3.121194 4.651089 6.049082 3.593165 1.435032 3.841381 2.460967 0.000000 2.118314 4.403248 4.420160 3.707901 4.858853 4.540857 2.470156 2.532297 1.405762 1.411509 0.000000 3.628533 7.100587 4.157910 5.889373 7.642461 2.761806 1.498510 5.585578 4.503117 2.499256 3.257517 0.000000 4.373499 2.108349 4.316986 3.130619 4.049165 6.340042 4.234749 2.550495 1.403724 2.800856 2.403359 5.053498 0.000000 4.371774 4.309890 2.106664 4.863701 6.266547 4.366479 2.475723 4.336742 2.824781 1.407792 2.422712 3.452123 2.412096 0.000000 3.950283 3.648613 7.116600 3.703983 2.903958 7.630436 5.832647 1.528014 2.504412 4.687313 3.450073 6.667744 3.240920 5.091514 0.000000 4.899304 2.974822 2.983851 4.217664 5.407122 5.715354 3.748504 3.836459 2.443013 2.431170 2.787962 4.640929 1.394031 1.393076 4.498120 0.000000 4.530332 3.168326 7.183915 1.377840 1.206070 8.225058 6.076300 1.518481 2.543295 4.874242 3.704451 6.446048 3.076996 5.150375 2.506865 4.408357 0.000000 3.882808 7.245727 3.651325 7.048543 8.340500 1.215429 1.419755 5.959078 4.763566 2.510910 3.485890 2.526904 5.181766 3.291679 6.528514 4.591524 7.188580 0.000000 5.017919 7.341880 3.730984 6.294777 8.265682 3.556450 2.508660 6.435545 5.227326 3.215909 4.210168 1.523135 5.436045 3.613720 7.612061 4.758645 7.072961 3.431969 0.000000 4.225441 6.917419 3.785486 7.322617 8.290446 2.403689 2.484731 5.879350 4.718356 2.886980 3.674147 3.874839 5.008776 3.381243 6.111854 4.449012 7.219796 1.497327 4.729919 0.000000 2.595288 4.517038 6.920825 2.729838 2.959521 6.832834 4.928369 1.140440 2.175021 4.024501 2.625405 5.330720 3.462148 4.829449 2.166446 4.608768 2.101965 5.891845 6.340696 5.980655 0.000000 3.943469 8.130192 4.917387 6.838117 8.509708 2.335580 2.117478 6.386868 5.401741 3.389086 4.068668 1.118710 6.055815 4.411906 7.385737 5.658322 7.330659 2.579920 2.178673 4.042973 6.002697 0.000000 3.089714 6.801880 4.869639 5.109767 6.881316 3.688924 2.136740 4.959180 4.090122 2.664847 2.943859 1.112896 4.832810 3.751268 6.163987 4.709434 5.710903 3.338820 2.181989 4.537243 4.572441 1.798876 0.000000 3.502584 4.448372 7.052569 4.537507 3.947985 7.074096 5.512621 2.178609 2.805720 4.531736 3.346093 6.460394 3.681172 5.096741 1.097280 4.744947 3.458339 6.008867 7.546665 5.479733 2.470384 7.055177 6.047911 0.000000 4.780342 2.961486 6.930995 4.033261 3.161143 7.987566 6.177226 2.197175 2.761777 4.914569 3.877273 7.131178 3.001364 5.021626 1.099994 4.207237 2.882549 6.823585 7.940307 6.255832 3.111457 7.919740 6.737174 1.776031 0.000000 4.593985 4.273962 8.195924 4.016102 2.636230 8.582886 6.806178 2.179434 3.464965 5.706028 4.403700 7.544245 4.204635 6.153177 1.100522 5.519930 2.675271 7.518638 8.518853 7.129429 2.536700 8.227251 6.943203 1.775816 1.762351 0.000000 5.997000 2.988303 3.003323 4.869541 5.976072 6.458590 4.636511 4.715585 3.435384 3.427453 3.887380 5.497146 2.165901 2.163721 5.262653 1.099570 5.095023 5.374070 5.385251 5.146978 5.581772 6.518305 5.646822 5.579728 4.786677 6.245289 0.000000 5.179885 6.523767 3.313625 5.622298 7.655333 4.318688 2.818704 6.004310 4.752457 3.016490 3.981167 2.189773 4.754896 3.089462 7.228688 4.037050 6.484367 3.929159 1.096300 5.013919 6.062319 3.109945 2.548585 7.302588 7.459999 8.139481 4.570618 0.000000 5.697133 7.846547 3.340842 7.189348 9.102124 3.230806 2.767909 7.182092 5.870268 3.624438 4.826741 2.179818 5.941660 3.812828 8.245402 5.059503 7.903616 3.279734 1.099594 4.533866 7.161388 2.542747 3.104839 8.107498 8.490305 9.210700 5.560122 1.765948 0.000000 5.595119 8.129633 4.740187 6.722277 8.782620 4.268884 3.458232 7.098097 6.012313 4.192275 5.024100 2.169276 6.291097 4.643725 8.364912 5.704293 7.615857 4.342153 1.096152 5.720049 6.896491 2.506514 2.533853 8.337650 8.763156 9.206303 6.314790 1.770000 1.768114 0.000000 3.554082 6.414317 4.389938 6.790590 7.529056 3.163906 2.758032 5.097429 4.107321 2.801213 3.161495 4.177437 4.568013 3.466145 5.176116 4.302821 6.517476 2.171913 5.223646 1.098753 5.184355 4.420062 4.594612 4.462480 5.371286 6.158970 5.105501 5.420245 5.231452 6.197184 0.000000 4.923957 6.490691 3.023683 7.342831 8.326496 3.096371 2.878558 6.026416 4.737062 2.954044 3.909483 4.300516 4.709746 2.953974 6.236220 3.930767 7.271789 2.167532 4.862823 1.101556 6.320980 4.654853 5.005251 5.719949 6.194943 7.304347 4.441776 4.960493 4.564249 5.922346 1.780701 0.000000 4.970036 7.918968 4.582323 8.381481 9.265781 2.560908 3.403843 6.834664 5.753193 3.974949 4.705227 4.656702 6.065039 4.449898 6.942445 5.501553 8.222991 2.139365 5.510735 1.102529 6.882662 4.601909 5.379392 6.205045 7.090093 7.921529 6.137103 5.915591 5.187777 6.443015 1.771423 1.768466 0.000000 5.666712 3.816639 7.466197 0.995126 2.367852 8.908995 6.666316 3.271870 3.723271 5.553554 4.682874 6.676733 3.901475 5.659925 4.470808 4.927828 1.985869 7.968961 6.948986 8.274827 3.607122 7.636116 5.873946 5.384911 4.719043 4.631133 5.437298 6.212790 7.862170 7.288426 7.768183 8.253977 9.343202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1586431 0.1123218 0.0729223</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.00389 -9.98464 -9.98177 -9.97943 -9.97865 -9.96230 -9.94934 -9.94572 -9.93555 -9.89956 -9.89849 -9.88354 -1.04458 -0.97760 -0.95615 -0.87898 -0.83122 -0.77337 -0.74089 -0.72039 -0.70170 -0.67238 -0.66827 -0.65361 -0.64921 -0.62892 -0.57612 -0.57544 -0.56687 -0.55051 -0.51710 -0.49136 -0.46954 -0.44990 -0.44558 -0.43088 -0.42493 -0.41875 -0.40683 -0.40348 -0.39454 -0.39087 -0.38500 -0.37103 -0.36271 -0.35992 -0.35652 -0.34996 -0.34595 -0.34213 -0.33195 -0.32936 -0.32590 -0.31980 -0.30882 -0.30055 -0.29401 -0.28547 -0.25802 -0.25557 -0.25270 -0.25101 -0.24548 -0.23756 -0.23036 -0.21315 -0.20823</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.10774 -0.08049 -0.07737 -0.06724 -0.06493 -0.04719 -0.02043 0.00890 0.01634 0.02512 0.02758 0.03232 0.03461 0.03960 0.04310 0.05097 0.05575 0.06905 0.09887 0.10584 0.11578 0.11847 0.12454 0.13596 0.13836 0.14317 0.14716 0.15396 0.15596 0.16321 0.16601 0.17117 0.17624 0.17902 0.18116 0.18305 0.18855 0.19769 0.20538 0.21197 0.22058 0.22568 0.23618 0.24846 0.25680 0.26293 0.27137 0.27275 0.27854 0.28436 0.29194 0.29491 0.30089 0.30840 0.31822 0.32770 0.34313 0.34588 0.35188 0.35973 0.36518 0.37903 0.38752 0.39433 0.40488 0.41368 0.41921 0.42144 0.42574 0.43541 0.44216 0.44660 0.45599 0.47445 0.47874 0.48006 0.49316 0.51040 0.51416 0.52211 0.52829 0.55515 0.56070 0.58206 0.59859 0.59950 0.62085 0.62973 0.65080 0.66775 0.68674 0.69336 0.72971 0.76292 0.77516 0.78539 0.78882 0.81291 0.81688 0.82850 0.83058 0.83540 0.85850 0.86126 0.88162 0.90206 0.90331 0.93689 0.94742 0.97887 0.98346 0.99991 1.01326 1.02211 1.03119 1.06517 1.07461 1.08224 1.09282 1.10514 1.11773 1.12850 1.13534 1.14268 1.15335 1.17808 1.18552 1.21902 1.29048 1.30196 1.31029 1.36741 1.37582 1.38374 1.44318 1.53711 1.57813 1.67041 1.72939 13.70458 14.25965 14.48706 22.26477 22.43174 22.44441 22.52190 22.54733 22.56359 22.60132 22.63332 22.64765 22.66230 22.67459 22.69889 22.81600 31.55393 41.45761 41.54801 41.55428</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                     <array dataType="xsd:string"
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                            size="231">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   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="231">1.03842 0.97372 1.07566 0.70042 1.05479 0.79536 0.28810 0.83177 0.03333 0.01290 0.03117 1.03872 0.97272 0.81093 0.96961 1.05890 0.41477 0.66876 0.83328 0.01385 0.02647 0.02876 1.03744 0.96430 0.86772 0.90517 1.05977 0.50655 0.57943 0.83655 0.01869 0.02675 0.03043 1.13230 0.85943 0.94894 0.87829 1.20665 1.23380 1.02752 0.41497 0.46780 0.23441 1.13245 0.85920 0.97488 0.82795 1.08167 1.05303 1.27752 0.18028 0.35928 0.42788 1.13243 0.85926 0.96981 0.84149 1.07789 1.02976 1.30773 0.23566 0.34758 0.42207 1.15919 0.83100 0.81097 0.76652 0.96981 1.15248 0.95680 0.10741 0.38891 0.13476 1.17424 0.81396 0.72096 0.63337 0.86301 0.91104 0.88486 0.08192 0.20701 0.08172 1.17433 0.81383 0.75602 0.35105 0.91262 0.90257 0.79073 -0.23913 -0.48358 0.11679 1.17432 0.81389 0.75701 0.32591 0.85685 0.90068 0.83228 -0.12229 -0.36512 0.13138 1.17448 0.81366 0.73224 0.82698 0.93718 0.78533 0.82538 0.30181 0.06309 0.33008 1.17435 0.81422 0.73323 0.63873 0.95232 0.91019 0.75740 0.17648 0.13315 0.05493 1.17445 0.81375 0.73609 0.77709 0.82924 0.90752 0.82402 0.12718 0.13156 0.29408 1.17448 0.81376 0.73980 0.73514 0.85532 0.87943 0.81978 0.14098 0.09889 0.30535 1.17420 0.81432 0.72300 0.69621 0.92922 0.94187 0.85575 0.19783 0.21916 0.12619 1.17436 0.81395 0.75785 0.49343 0.89883 0.95814 0.77589 -0.18822 0.21747 0.18916 1.17461 0.81385 0.80602 0.23844 0.89668 0.73560 0.82540 0.10078 0.17873 0.11609 1.17454 0.81411 0.79476 0.22130 0.84268 0.75601 0.89582 0.06608 0.14422 0.09565 1.17421 0.81434 0.72756 0.67351 0.92545 0.89353 0.90760 0.21390 0.15379 0.19049 1.17415 0.81424 0.72614 0.71574 0.94361 0.93712 0.87776 0.22306 0.20189 0.16774 0.48980 0.26152 0.50211 0.24249 0.51142 0.26449 0.51245 0.25088 0.50907 0.25809 0.50799 0.23607 0.50924 0.21227 0.51475 0.25613 0.51032 0.24032 0.51293 0.26091 0.50787 0.23966 0.50452 0.24724 0.50494 0.23150 0.47039 0.14444</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8274 1.0749 -0.5522</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1908</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.6333 -154.2284 -152.0094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9328 -0.2854 0.1488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0096 10.3953 12.6143 3.9328 -0.2854 0.1488</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.5868 -123.1324 -67.2570 -7.6186 27.0972 -44.8237 -6.5234 -44.3602 -14.6896 14.2200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8050.6591 -3200.2598 -1143.6924 77.4415 -102.4712 47.7415 -36.5128 65.5729 -63.5045 -1657.8208 -1216.6150 -787.4485 -0.8328 -21.8003 -13.8647</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="0.21525"
                                 y3="-2.69071"
                                 z3="0.011022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.379194"
                                 y3="2.439677"
                                 z3="0.575637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="2.586454"
                                 y3="3.008086"
                                 z3="0.136302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.212576"
                                 y3="-0.168007"
                                 z3="-1.949548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.96927"
                                 y3="-0.805044"
                                 z3="-0.568887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.381797"
                                 y3="-1.165399"
                                 z3="0.611394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.371385"
                                 y3="-0.334341"
                                 z3="-0.194962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.640402"
                                 y3="-0.932373"
                                 z3="0.276283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.418525"
                                 y3="-0.017637"
                                 z3="0.208254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.083528"
                                 y3="0.256909"
                                 z3="0.016813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.100154"
                                 y3="-0.546359"
                                 z3="0.072865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753451"
                                 y3="-0.760783"
                                 z3="-1.578405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.503053"
                                 y3="1.39902"
                                 z3="0.337913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.914134"
                                 y3="1.662144"
                                 z3="0.154414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.193362"
                                 y3="-1.10482"
                                 z3="1.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.364663"
                                 y3="2.228174"
                                 z3="0.320651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.747909"
                                 y3="-0.603134"
                                 z3="-0.729836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.263097"
                                 y3="-0.627446"
                                 z3="0.857352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.689954"
                                 y3="0.224494"
                                 z3="-2.302745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.80441"
                                 y3="-0.294302"
                                 z3="2.271895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.30692"
                                 y3="-1.937722"
                                 z3="-0.055145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.254753"
                                 y3="-1.739492"
                                 z3="-1.480581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.819697"
                                 y3="-0.904573"
                                 z3="-2.150462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.42387"
                                 y3="-1.566621"
                                 z3="2.354979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.494081"
                                 y3="-0.141996"
                                 z3="2.156258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.081105"
                                 y3="-1.758749"
                                 z3="1.691922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.470934"
                                 y3="3.308915"
                                 z3="0.42786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.205145"
                                 y3="1.199799"
                                 z3="-2.478221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.608374"
                                 y3="0.384119"
                                 z3="-1.714238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.977197"
                                 y3="-0.201407"
                                 z3="-3.282282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.801549"
                                 y3="-0.704332"
                                 z3="2.485937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.768687"
                                 y3="0.798352"
                                 z3="2.433099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.532447"
                                 y3="-0.728566"
                                 z3="2.9727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.952687"
                                 y3="-0.023677"
                                 z3="-2.599639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14I3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">598.8574100000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.289650 0.000000 6.173701 6.008748 0.000000 4.685922 3.633778 6.933044 0.000000 5.547187 3.790316 8.492716 2.323363 0.000000 4.477403 8.557502 4.568035 8.076368 9.432146 0.000000 3.200598 6.431031 3.365680 5.855499 7.365230 2.320048 0.000000 3.364055 3.464989 6.547277 2.421976 2.480756 7.034052 5.069293 0.000000 3.139019 3.165057 5.019964 2.810221 3.719106 5.926518 3.824435 1.527859 0.000000 3.072849 4.999264 3.137203 4.743800 6.173099 3.640751 1.432830 3.917827 2.524340 0.000000 2.168306 4.463327 4.456003 3.731016 4.918034 4.556437 2.495033 2.577450 1.426877 1.431602 0.000000 3.562775 7.245149 4.143969 6.006881 7.788551 2.758703 1.497245 5.706397 4.598891 2.523700 3.303897 0.000000 4.448069 2.158561 4.399296 3.257380 4.206525 6.425146 4.277823 2.594755 1.425088 2.845685 2.413063 5.143428 0.000000 4.410935 4.383451 2.146752 4.980547 6.420641 4.497613 2.496317 4.402397 2.875041 1.422081 2.431649 3.500904 2.438380 0.000000 4.126504 3.726929 7.266777 3.779831 2.906464 7.654979 5.932765 1.548434 2.567912 4.797997 3.545076 6.805270 3.318931 5.191785 0.000000 4.962620 3.032679 3.057996 4.359599 5.585168 5.842068 3.783953 3.894870 2.483330 2.464845 2.798106 4.718360 1.408448 1.408313 4.587709 0.000000 4.540207 3.331503 7.342701 1.401290 1.248357 8.258763 6.148504 1.532073 2.578537 4.963864 3.735461 6.558400 3.191879 5.258139 2.554064 4.534995 0.000000 3.776600 7.321655 3.767606 7.072773 8.356887 1.265456 1.410115 5.939859 4.765582 2.497821 3.454483 2.492074 5.205052 3.354694 6.530290 4.647930 7.188460 0.000000 5.091709 7.947639 3.862000 6.922697 8.890916 3.301917 2.548268 6.932759 5.697394 3.489249 4.539015 1.540285 5.943055 3.976134 8.078843 5.228466 7.647275 3.300640 0.000000 4.190235 6.970573 3.938786 7.351236 8.292226 2.450352 2.504895 5.834002 4.708327 2.889752 3.651816 3.878791 5.016161 3.447399 6.078105 4.495917 7.213783 1.523913 4.688355 0.000000 2.633004 4.550746 6.960085 2.746064 2.938537 6.766070 4.947416 1.109857 2.131983 4.039396 2.611914 5.414136 3.454642 4.835095 2.145546 4.611754 2.076725 5.794356 6.759392 5.851636 0.000000 3.516856 8.105723 5.059687 6.672020 8.327001 2.444621 2.099430 6.204101 5.258942 3.307873 3.884864 1.103968 5.982800 4.441040 7.223260 5.664538 7.133877 2.588947 2.173154 4.046290 5.744856 0.000000 3.230565 6.756041 4.596314 5.089860 6.971468 3.776273 2.110333 5.077633 4.103203 2.566723 2.959279 1.104455 4.747549 3.566586 6.331808 4.548839 5.753893 3.347708 2.189941 4.571579 4.742017 1.790312 0.000000 3.704412 4.486550 7.138195 4.594251 3.950703 7.036916 5.569129 2.184064 2.831696 4.592834 3.413010 6.551759 3.702903 5.139036 1.103818 4.772766 3.492489 5.955378 7.891853 5.381507 2.441330 6.854792 6.224562 0.000000 4.985692 3.029291 7.139759 4.115528 3.168948 8.090947 6.322099 2.210830 2.849231 5.068615 4.002846 7.304948 3.105689 5.166688 1.102071 4.333638 2.933704 6.897990 8.463297 6.301394 3.086145 7.831051 6.882267 1.792874 0.000000 4.706660 4.400632 8.342603 4.067568 2.609530 8.552212 6.871965 2.182328 3.510281 5.791572 4.465334 7.642129 4.295486 6.246508 1.102781 5.620310 2.703956 7.477543 8.959910 7.063377 2.496399 7.992494 7.093166 1.795268 1.781599 0.000000 6.053108 3.038978 3.085957 5.025700 6.176827 6.603194 4.662617 4.766350 3.465849 3.449646 3.889298 5.566346 2.172800 2.169111 5.342515 1.091233 5.232873 5.442646 5.855156 5.206873 5.579547 6.558148 5.445018 5.594516 4.902609 6.349206 0.000000 5.501987 7.363210 3.238581 6.583125 8.630528 4.065020 2.874372 6.804695 5.484307 3.408151 4.525716 2.203991 5.489757 3.520406 7.988281 4.651319 7.392725 3.803713 1.103200 4.995651 6.789565 3.104381 2.540723 7.918252 8.255813 8.901266 5.138797 0.000000 5.632995 8.559794 3.794451 7.843945 9.718910 2.803730 2.797946 7.631519 6.338840 3.929028 5.121500 2.184030 6.526169 4.332738 8.650155 5.680881 8.471787 3.073452 1.102414 4.427617 7.480964 2.529152 3.102859 8.355619 8.994849 9.576056 6.240384 1.793894 0.000000 5.585224 8.716384 4.890984 7.312328 9.368360 4.031587 3.482506 7.549193 6.428952 4.412188 5.291578 2.171094 6.760201 4.966493 8.785154 6.142942 8.145774 4.222324 1.106071 5.677406 7.274567 2.476642 2.535796 8.638066 9.241280 9.597096 6.772990 1.790519 1.788851 0.000000 3.547851 6.354065 4.463061 6.715849 7.428734 3.222449 2.765651 4.966438 4.003531 2.745198 3.076418 4.174707 4.467493 3.438563 5.070310 4.240346 6.414665 2.189594 5.230704 1.104386 4.985766 4.349324 4.640756 4.314494 5.335598 6.028920 5.050348 5.498969 5.167635 6.185364 0.000000 4.955811 6.628767 3.192399 7.477765 8.453330 3.126828 2.889212 6.074991 4.811291 2.995224 3.950849 4.303871 4.795662 3.062338 6.299814 4.040385 7.377964 2.181816 4.858628 1.105060 6.280068 4.689755 4.980921 5.706300 6.339020 7.348998 4.562791 4.946991 4.555923 5.926685 1.787794 0.000000 4.860591 7.972105 4.785669 8.368877 9.210206 2.547153 3.396699 6.739160 5.714867 3.963034 4.651671 4.617406 6.068359 4.529216 6.853225 5.564454 8.168727 2.134824 5.363158 1.099886 6.687908 4.575019 5.404746 6.046622 7.098080 7.788957 6.229328 5.791223 4.935896 6.292893 1.798203 1.790524 0.000000 5.594669 4.059481 7.709561 0.995597 2.401652 9.004326 6.772952 3.289187 3.782364 5.682254 4.717784 6.823382 4.080930 5.840612 4.509797 5.145177 1.968214 8.023893 7.652431 8.334474 3.584211 7.492897 5.856463 5.409825 4.779422 4.630817 5.691619 7.262658 8.616380 7.961197 7.709579 8.436887 9.358155 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1550252 0.1078010 0.0701002</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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10585 NPrTT= 52098 LenC2= 9672 LenP2D= 31192.</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= 231 RedAO= T EigKep= 4.16D-04 NBF= 231</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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= 227 227 228 229 229 MxSgAt= 34 MxSgA2= 34.</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">-817.058582646808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.550170539431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.508412107377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.059133855463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.508963316032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.368861507001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309727651538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.435521495915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066659988914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.464771561206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029250065291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467182358624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002410797418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467789970619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000607611995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467842666834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052696215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467848381363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005714528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849816374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001435012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849935101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849942776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849944416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849944616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849944690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.467849944657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-817.467849945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.905647389748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.857104953046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.766740463451e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=365451147.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181473 IEndB=      181473 NGot=   939524096 MDV=   580316418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316418 LenY=   580262616</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=  26796 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.18961231e-01 4.22881634e-01 -2.17261781e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006179820 -0.011912220 -0.000256724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012609370 0.010013072 0.002082107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011739563 0.006758239 -0.000920868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020587909 0.008484484 -0.020809573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066939566 -0.009708160 0.017282619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067305582 -0.025939447 -0.008575180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007431069 0.001037764 -0.001026026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003329856 -0.014148249 0.000566172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011966422 -0.011982311 -0.005406861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021465254 -0.008472085 0.001406346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102995 0.004837769 -0.000661618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003601707 -0.010661374 0.005403439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651298 0.004676770 0.000161971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451958 0.002645470 -0.001104664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007485953 -0.004484895 0.010467100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050720 0.016214424 0.002671922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044751839 0.001855590 -0.013245183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054203574 0.016165156 -0.006714118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005261427 0.005806910 -0.002852582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001357648 0.003584521 0.018754016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730493 0.017326787 0.005024376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006925055 0.006686170 0.001650378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002500917 0.002600957 0.003029755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003973859 -0.002121478 0.001462607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544502 0.002105805 -0.000167510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001675279 -0.001697942 -0.001498920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488626 -0.005398058 -0.000193745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072135 0.002658893 -0.000780053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002273561 -0.000587071 0.001849216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644764 -0.003452650 -0.005714409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465684 -0.000993105 -0.001529087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338417 0.001725779 -0.000732209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763002 -0.000871010 -0.003421563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597434 -0.002754504 0.003798870</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067305582</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014018868</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">-817.484633888037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677004718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043116680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484675903560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001101158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677320137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001416577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677331798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677354374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677355816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677355857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677355881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484677355866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-817.484677356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.897096089612e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.811486711971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.744414490797e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=365451147.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181473 IEndB=      181473 NGot=   939524096 MDV=   580316418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316418 LenY=   580262616</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=  26796 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="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                     <array dataType="xsd:string" dictRef="x:label" size="231">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="231">-18.823035 -18.779904 -18.737676 -14.045245 -10.053440 -10.006684 -9.993276 -9.991404 -9.989197 -9.987331 -9.971729 -9.953607 -9.952310 -9.937462 -9.904140 -9.901378 -9.884548 -1.030027 -0.953090 -0.950282 -0.878994 -0.827088 -0.769067 -0.736047 -0.716881 -0.699398 -0.668760 -0.664802 -0.653787 -0.647881 -0.627595 -0.579029 -0.575682 -0.568956 -0.551820 -0.516918 -0.487537 -0.469148 -0.450366 -0.443983 -0.429724 -0.426669 -0.418791 -0.402884 -0.400106 -0.389829 -0.388386 -0.384156 -0.368924 -0.363336 -0.357153 -0.356917 -0.348634 -0.345375 -0.340641 -0.333352 -0.329589 -0.325586 -0.316366 -0.305050 -0.298858 -0.295020 -0.287992 -0.258447 -0.256982 -0.253897 -0.252867 -0.247623 -0.239023 -0.233312 -0.218021 -0.205033 -0.118552 -0.087048 -0.083901 -0.077468 -0.074844 -0.060663 -0.030057 0.007803 0.016055 0.024140 0.026976 0.031630 0.033796 0.038581 0.039330 0.046780 0.052037 0.064694 0.096391 0.104033 0.111042 0.117401 0.121247 0.122686 0.134315 0.137776 0.143403 0.146781 0.153597 0.157526 0.161122 0.166739 0.170034 0.172647 0.175330 0.181046 0.184615 0.197588 0.204864 0.207537 0.211312 0.219204 0.233420 0.243486 0.256826 0.262034 0.262311 0.270082 0.274177 0.283548 0.289512 0.292616 0.298440 0.303511 0.311937 0.323282 0.330902 0.341292 0.344169 0.348451 0.359858 0.370387 0.379207 0.387086 0.391059 0.405412 0.411836 0.414678 0.423414 0.431305 0.433322 0.439553 0.451102 0.459371 0.465719 0.470208 0.478014 0.484640 0.501156 0.507922 0.527596 0.533883 0.549938 0.558760 0.574281 0.599758 0.603822 0.616972 0.649637 0.668276 0.682137 0.688454 0.721390 0.747301 0.767533 0.784705 0.788087 0.802998 0.811888 0.824759 0.826151 0.830745 0.845821 0.858511 0.879360 0.885924 0.912612 0.923309 0.942458 0.968077 0.978746 0.996778 1.002204 1.012700 1.016471 1.042492 1.075910 1.082176 1.099453 1.104749 1.106855 1.121273 1.125296 1.133758 1.143256 1.171891 1.179201 1.205005 1.244761 1.263780 1.295642 1.342923 1.359156 1.368056 1.426387 1.527323 1.584624 1.679844 1.719090 13.376075 14.068366 14.225482 22.257590 22.420168 22.428650 22.519596 22.535671 22.555866 22.593904 22.621274 22.635290 22.653822 22.662423 22.675147 22.784880 31.543428 41.448155 41.534695 41.554339</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="231">29.115867 29.116768 29.117475 22.045585 15.957467 15.958775 15.955904 15.955958 15.956147 15.955974 15.955164 15.955877 15.953460 15.958898 15.956611 15.954548 15.956825 2.509192 2.410721 2.855098 1.978144 1.573675 1.464818 1.397730 1.319380 1.414058 1.193009 0.665068 0.938860 1.263034 1.566318 1.477608 1.387517 1.520730 1.585386 1.559363 1.211263 1.401503 1.418179 1.286940 1.650062 1.944168 1.372315 1.119388 1.127225 1.056293 1.302926 1.305176 1.216147 1.715092 1.246620 1.253757 1.461852 1.379189 1.369406 1.483876 1.208586 1.344678 1.268788 1.250224 1.092959 1.082616 2.251288 0.905283 0.672287 0.657127 0.673357 1.900939 0.941686 1.171011 1.891290 2.314295 1.272270 1.516464 1.506248 1.391695 1.304147 2.131692 2.098479 0.810304 0.391969 0.596374 0.486934 0.414394 0.545737 0.343311 0.601545 0.968008 0.477330 0.686219 1.869642 1.217625 1.357198 1.389063 1.611538 1.545485 1.381127 1.348929 1.098293 1.563134 1.010109 1.350503 1.159648 1.284521 1.351754 1.206296 1.096673 1.174201 1.084730 1.238189 1.358967 1.414174 1.693325 1.404324 1.247889 1.518068 1.461945 1.633688 1.390376 1.615252 1.437999 1.570467 1.494549 1.638747 1.532643 1.616480 1.563087 1.606486 2.035834 1.843264 1.490991 2.017126 1.962461 1.836654 1.973993 1.874384 2.555206 1.899165 1.797792 2.049725 1.784888 1.723485 2.089750 2.401667 1.914092 1.876391 2.340612 2.018287 2.708056 2.572563 2.680934 1.968125 1.829449 3.303488 2.017137 2.704482 1.820401 2.168777 2.628100 2.755917 2.140204 2.233795 2.247277 2.377611 2.335215 2.163883 2.135117 2.118114 2.194360 1.931867 2.084088 2.320653 2.153590 2.746805 2.419269 2.384728 2.701391 2.756302 2.761593 2.813600 2.889529 2.822001 2.736240 2.384556 2.612684 2.919787 2.884999 2.793776 2.691198 2.578653 2.632135 2.612302 2.594098 2.562541 2.615583 2.622772 2.798924 2.659404 2.757748 2.727480 2.151407 2.219583 2.628492 2.573904 2.878194 2.671681 2.733497 4.169552 4.779944 5.118379 5.199283 2.924265 2.994334 3.022198 57.391654 57.402797 57.393413 57.386027 57.393928 57.375549 57.392876 57.382255 57.370847 57.384872 57.378090 57.369442 57.377532 80.071599 105.852332 105.840543 105.845123</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.897096089612D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4914.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T15:29:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">I I I O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.164351 0.163213 0.167205 -0.404119 -0.174152 -0.223682 -0.277863 -0.372099 0.904775 0.695099 -0.790241 -0.344998 -0.614963 -0.562930 -0.677757 -0.090857 0.113808 0.194849 -0.674396 -0.781450 0.248679 0.255408 0.224093 0.236667 0.232844 0.255940 0.278490 0.229123 0.249360 0.226165 0.252471 0.248236 0.263559 0.385171</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="67">-10.00668 -9.99328 -9.99140 -9.98920 -9.98733 -9.97173 -9.95361 -9.95231 -9.93746 -9.90414 -9.90138 -9.88455 -1.03003 -0.95309 -0.95028 -0.87899 -0.82709 -0.76907 -0.73605 -0.71688 -0.69940 -0.66876 -0.66480 -0.65379 -0.64788 -0.62759 -0.57903 -0.57568 -0.56896 -0.55182 -0.51692 -0.48754 -0.46915 -0.45037 -0.44398 -0.42972 -0.42667 -0.41879 -0.40288 -0.40011 -0.38983 -0.38839 -0.38416 -0.36892 -0.36334 -0.35715 -0.35692 -0.34863 -0.34537 -0.34064 -0.33335 -0.32959 -0.32559 -0.31637 -0.30505 -0.29886 -0.29502 -0.28799 -0.25845 -0.25698 -0.25390 -0.25287 -0.24762 -0.23902 -0.23331 -0.21802 -0.20503</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.11855 -0.08705 -0.08390 -0.07747 -0.07484 -0.06066 -0.03006 0.00780 0.01605 0.02414 0.02698 0.03163 0.03380 0.03858 0.03933 0.04678 0.05204 0.06469 0.09639 0.10403 0.11104 0.11740 0.12125 0.12269 0.13432 0.13778 0.14340 0.14678 0.15360 0.15753 0.16112 0.16674 0.17003 0.17265 0.17533 0.18105 0.18462 0.19759 0.20486 0.20754 0.21131 0.21920 0.23342 0.24349 0.25683 0.26203 0.26231 0.27008 0.27418 0.28355 0.28951 0.29262 0.29844 0.30351 0.31194 0.32328 0.33090 0.34129 0.34417 0.34845 0.35986 0.37039 0.37921 0.38709 0.39106 0.40541 0.41184 0.41468 0.42341 0.43131 0.43332 0.43955 0.45110 0.45937 0.46572 0.47021 0.47801 0.48464 0.50116 0.50792 0.52760 0.53388 0.54994 0.55876 0.57428 0.59976 0.60382 0.61697 0.64964 0.66828 0.68214 0.68845 0.72139 0.74730 0.76753 0.78471 0.78809 0.80300 0.81189 0.82476 0.82615 0.83074 0.84582 0.85851 0.87936 0.88592 0.91261 0.92331 0.94246 0.96808 0.97875 0.99678 1.00220 1.01270 1.01647 1.04249 1.07591 1.08218 1.09945 1.10475 1.10685 1.12127 1.12530 1.13376 1.14326 1.17189 1.17920 1.20501 1.24476 1.26378 1.29564 1.34292 1.35916 1.36806 1.42639 1.52732 1.58462 1.67984 1.71909 13.37608 14.06837 14.22548 22.25759 22.42017 22.42865 22.51960 22.53567 22.55587 22.59390 22.62127 22.63529 22.65382 22.66242 22.67515 22.78488 31.54343 41.44816 41.53469 41.55434</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="231">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="231">-18.82303 -18.77990 -18.73768 -14.04525 -10.05344 -10.00668 -9.99328 -9.99140 -9.98920 -9.98733 -9.97173 -9.95361 -9.95231 -9.93746 -9.90414 -9.90138 -9.88455 -1.03003 -0.95309 -0.95028 -0.87899 -0.82709 -0.76907 -0.73605 -0.71688 -0.69940 -0.66876 -0.66480 -0.65379 -0.64788 -0.62759 -0.57903 -0.57568 -0.56896 -0.55182 -0.51692 -0.48754 -0.46915 -0.45037 -0.44398 -0.42972 -0.42667 -0.41879 -0.40288 -0.40011 -0.38983 -0.38839 -0.38416 -0.36892 -0.36334 -0.35715 -0.35692 -0.34863 -0.34537 -0.34064 -0.33335 -0.32959 -0.32559 -0.31637 -0.30505 -0.29886 -0.29502 -0.28799 -0.25845 -0.25698 -0.25390 -0.25287 -0.24762 -0.23902 -0.23331 -0.21802 -0.20503 -0.11855 -0.08705 -0.08390 -0.07747 -0.07484 -0.06066 -0.03006 0.00780 0.01605 0.02414 0.02698 0.03163 0.03380 0.03858 0.03933 0.04678 0.05204 0.06469 0.09639 0.10403 0.11104 0.11740 0.12125 0.12269 0.13432 0.13778 0.14340 0.14678 0.15360 0.15753 0.16112 0.16674 0.17003 0.17265 0.17533 0.18105 0.18462 0.19759 0.20486 0.20754 0.21131 0.21920 0.23342 0.24349 0.25683 0.26203 0.26231 0.27008 0.27418 0.28355 0.28951 0.29262 0.29844 0.30351 0.31194 0.32328 0.33090 0.34129 0.34417 0.34845 0.35986 0.37039 0.37921 0.38709 0.39106 0.40541 0.41184 0.41468 0.42341 0.43131 0.43332 0.43955 0.45110 0.45937 0.46572 0.47021 0.47801 0.48464 0.50116 0.50792 0.52760 0.53388 0.54994 0.55876 0.57428 0.59976 0.60382 0.61697 0.64964 0.66828 0.68214 0.68845 0.72139 0.74730 0.76753 0.78471 0.78809 0.80300 0.81189 0.82476 0.82615 0.83074 0.84582 0.85851 0.87936 0.88592 0.91261 0.92331 0.94246 0.96808 0.97875 0.99678 1.00220 1.01270 1.01647 1.04249 1.07591 1.08218 1.09945 1.10475 1.10685 1.12127 1.12530 1.13376 1.14326 1.17189 1.17920 1.20501 1.24476 1.26378 1.29564 1.34292 1.35916 1.36806 1.42639 1.52732 1.58462 1.67984 1.71909 13.37608 14.06837 14.22548 22.25759 22.42017 22.42865 22.51960 22.53567 22.55587 22.59390 22.62127 22.63529 22.65382 22.66242 22.67515 22.78488 31.54343 41.44816 41.53469 41.55434</array>
                        <matrix cols="231"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">I I I O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.148230 0.149297 0.156687 -0.400453 -0.208725 -0.260244 -0.245353 -0.355932 0.812857 0.665683 -0.734043 -0.344740 -0.578462 -0.535777 -0.664050 -0.097750 0.152470 0.194091 -0.662905 -0.764651 0.249080 0.260778 0.226480 0.230485 0.233241 0.255040 0.279551 0.219861 0.258075 0.217482 0.246928 0.248388 0.263955 0.384424</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.74994310e-01 5.09960765e-01 -2.71776961e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.087E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.6283389,7.2046607,9.4236783,3.1358561,0.029604,0.8235939</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14I3N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7749943 0.5099608 -0.271777</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="0.21524997"
                        y3="-2.69071044"
                        z3="0.0110217">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000143589 0.000022607 -0.000017703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006059 -0.000025579 -0.000020833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011841 0.000020428 0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000176428 0.000014356 -0.000119807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000052293 0.000130276 0.000015442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000095477 -0.000013397 -0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000128816 0.000091276 -0.000042424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000066939 0.000062970 0.000036759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013874 -0.000022882 -0.000016384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000110947 0.000036840 -0.000021590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000045629 0.000040237 -0.000007921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000095764 0.000010391 0.000019712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000139340 0.000029404 0.000024898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004670 -0.000025429 -0.000021695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000190 -0.000067785 -0.000019364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038035 0.000117450 0.000238931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000115775 -0.000252121 0.000019038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013942 0.000060987 0.000005589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000041008 0.000036379 0.000008366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005489 -0.000070739 -0.000032860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000033026 -0.000053707 0.000005191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017745 0.000000578 -0.000019761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020607 0.000000613 -0.000015711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013766 -0.000046997 -0.000007017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017063 0.000011011 0.000005071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004297 0.000010675 0.000012204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000030230 -0.000032447 0.000005564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017840 -0.000014003 -0.000039469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000021726 0.000012351 0.000010559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000031875 -0.000008794 -0.000006546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000052 -0.000031299 0.000009212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008664 -0.000006187 -0.000031169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000023419 0.000016080 -0.000018769</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.37919355"
                        y3="2.43967746"
                        z3="0.57563686"/>
                  <atom elementType="I"
                        id="a3"
                        x3="2.58645423"
                        y3="3.00808594"
                        z3="0.13630156"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.21257636"
                        y3="-0.16800713"
                        z3="-1.94954848"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.96927047"
                        y3="-0.80504396"
                        z3="-0.56888684"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.38179736"
                        y3="-1.16539894"
                        z3="0.61139369"/>
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                        id="a7"
                        x3="2.37138534"
                        y3="-0.33434059"
                        z3="-0.19496193"/>
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                        id="a8"
                        x3="-2.64040233"
                        y3="-0.93237284"
                        z3="0.27628338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41852475"
                        y3="-0.01763713"
                        z3="0.20825415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08352775"
                        y3="0.25690875"
                        z3="0.01681282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1001543"
                        y3="-0.54635861"
                        z3="0.07286487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75345136"
                        y3="-0.76078299"
                        z3="-1.57840533"/>
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                        id="a13"
                        x3="-1.50305287"
                        y3="1.39902017"
                        z3="0.33791323"/>
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                        id="a14"
                        x3="0.91413375"
                        y3="1.66214425"
                        z3="0.1544135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.19336222"
                        y3="-1.10482024"
                        z3="1.71230021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.36466318"
                        y3="2.22817422"
                        z3="0.32065108"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74790924"
                        y3="-0.60313396"
                        z3="-0.72983648"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.26309662"
                        y3="-0.62744618"
                        z3="0.85735225"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.68995383"
                        y3="0.22449447"
                        z3="-2.30274541"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8044102"
                        y3="-0.29430243"
                        z3="2.27189543"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30692007"
                        y3="-1.93772241"
                        z3="-0.05514503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25475304"
                        y3="-1.73949225"
                        z3="-1.48058085"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.81969721"
                        y3="-0.90457271"
                        z3="-2.15046201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4238702"
                        y3="-1.56662143"
                        z3="2.35497946"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.49408125"
                        y3="-0.14199641"
                        z3="2.15625824"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.08110528"
                        y3="-1.7587491"
                        z3="1.69192193"/>
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                        id="a27"
                        x3="-0.47093402"
                        y3="3.30891541"
                        z3="0.42786003"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.20514494"
                        y3="1.19979925"
                        z3="-2.47822088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.60837382"
                        y3="0.38411867"
                        z3="-1.71423759"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.97719709"
                        y3="-0.20140717"
                        z3="-3.28228185"/>
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                        id="a31"
                        x3="1.80154908"
                        y3="-0.70433224"
                        z3="2.48593676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.76868744"
                        y3="0.79835227"
                        z3="2.43309926"/>
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                        id="a33"
                        x3="3.53244718"
                        y3="-0.7285659"
                        z3="2.97270036"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9526871"
                        y3="-0.02367679"
                        z3="-2.59963909"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">598.8574100000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14I3NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="0.21525"
                        y3="-2.69071"
                        z3="0.01102"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.37919"
                        y3="2.43968"
                        z3="0.57564"/>
                  <atom elementType="I"
                        id="a3"
                        x3="2.58645"
                        y3="3.00809"
                        z3="0.1363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.21258"
                        y3="-0.16801"
                        z3="-1.94955"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.96927"
                        y3="-0.80504"
                        z3="-0.56889"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.3818"
                        y3="-1.1654"
                        z3="0.61139"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.37139"
                        y3="-0.33434"
                        z3="-0.19496"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6404"
                        y3="-0.93237"
                        z3="0.27628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41853"
                        y3="-0.01764"
                        z3="0.20825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08353"
                        y3="0.25691"
                        z3="0.01681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.10015"
                        y3="-0.54636"
                        z3="0.07287"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75345"
                        y3="-0.76078"
                        z3="-1.57841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.50305"
                        y3="1.39902"
                        z3="0.33791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.91413"
                        y3="1.66214"
                        z3="0.15441"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.19336"
                        y3="-1.10482"
                        z3="1.7123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.36466"
                        y3="2.22817"
                        z3="0.32065"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74791"
                        y3="-0.60313"
                        z3="-0.72984"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2631"
                        y3="-0.62745"
                        z3="0.85735"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.68995"
                        y3="0.22449"
                        z3="-2.30275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.80441"
                        y3="-0.2943"
                        z3="2.2719"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30692"
                        y3="-1.93772"
                        z3="-0.05515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25475"
                        y3="-1.73949"
                        z3="-1.48058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8197"
                        y3="-0.90457"
                        z3="-2.15046"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.42387"
                        y3="-1.56662"
                        z3="2.35498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.49408"
                        y3="-0.1420"
                        z3="2.15626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0811"
                        y3="-1.75875"
                        z3="1.69192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.47093"
                        y3="3.30892"
                        z3="0.42786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.20514"
                        y3="1.1998"
                        z3="-2.47822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.60837"
                        y3="0.38412"
                        z3="-1.71424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9772"
                        y3="-0.20141"
                        z3="-3.28228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.80155"
                        y3="-0.70433"
                        z3="2.48594"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.76869"
                        y3="0.79835"
                        z3="2.4331"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.53245"
                        y3="-0.72857"
                        z3="2.9727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.95269"
                        y3="-0.02368"
                        z3="-2.59964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C13H14I3NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">598.8574100000002</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/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/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-6378.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=000211522-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">000211522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000255 0.000075 0.063201 0.015122</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.116340e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1459.8780445984</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">231</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">521</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">231</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="0.21525"
                                 y3="-2.69071"
                                 z3="0.011022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.379194"
                                 y3="2.439677"
                                 z3="0.575637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="2.586454"
                                 y3="3.008086"
                                 z3="0.136302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.212576"
                                 y3="-0.168007"
                                 z3="-1.949548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.96927"
                                 y3="-0.805044"
                                 z3="-0.568887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.381797"
                                 y3="-1.165399"
                                 z3="0.611394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.371385"
                                 y3="-0.334341"
                                 z3="-0.194962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.640402"
                                 y3="-0.932373"
                                 z3="0.276283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.418525"
                                 y3="-0.017637"
                                 z3="0.208254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.083528"
                                 y3="0.256909"
                                 z3="0.016813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.100154"
                                 y3="-0.546359"
                                 z3="0.072865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753451"
                                 y3="-0.760783"
                                 z3="-1.578405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.503053"
                                 y3="1.39902"
                                 z3="0.337913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.914134"
                                 y3="1.662144"
                                 z3="0.154414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.193362"
                                 y3="-1.10482"
                                 z3="1.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.364663"
                                 y3="2.228174"
                                 z3="0.320651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.747909"
                                 y3="-0.603134"
                                 z3="-0.729836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.263097"
                                 y3="-0.627446"
                                 z3="0.857352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.689954"
                                 y3="0.224494"
                                 z3="-2.302745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.80441"
                                 y3="-0.294302"
                                 z3="2.271895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.30692"
                                 y3="-1.937722"
                                 z3="-0.055145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.254753"
                                 y3="-1.739492"
                                 z3="-1.480581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.819697"
                                 y3="-0.904573"
                                 z3="-2.150462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.42387"
                                 y3="-1.566621"
                                 z3="2.354979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.494081"
                                 y3="-0.141996"
                                 z3="2.156258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.081105"
                                 y3="-1.758749"
                                 z3="1.691922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.470934"
                                 y3="3.308915"
                                 z3="0.42786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.205145"
                                 y3="1.199799"
                                 z3="-2.478221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.608374"
                                 y3="0.384119"
                                 z3="-1.714238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.977197"
                                 y3="-0.201407"
                                 z3="-3.282282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.801549"
                                 y3="-0.704332"
                                 z3="2.485937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.768687"
                                 y3="0.798352"
                                 z3="2.433099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.532447"
                                 y3="-0.728566"
                                 z3="2.9727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.952687"
                                 y3="-0.023677"
                                 z3="-2.599639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14I3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">598.8574100000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.289649 0.000000 6.173701 6.008749 0.000000 4.685921 3.633777 6.933043 0.000000 5.547187 3.790315 8.492716 2.323363 0.000000 4.477403 8.557502 4.568035 8.076368 9.432146 0.000000 3.200597 6.431031 3.365681 5.855498 7.365229 2.320048 0.000000 3.364054 3.464989 6.547277 2.421975 2.480756 7.034051 5.069292 0.000000 3.139019 3.165057 5.019964 2.810221 3.719106 5.926518 3.824435 1.527859 0.000000 3.072849 4.999265 3.137202 4.743800 6.173099 3.640751 1.432830 3.917827 2.524340 0.000000 2.168305 4.463328 4.456003 3.731015 4.918034 4.556436 2.495033 2.577449 1.426877 1.431602 0.000000 3.562774 7.245148 4.143969 6.006880 7.788550 2.758703 1.497245 5.706396 4.598891 2.523700 3.303896 0.000000 4.448069 2.158561 4.399296 3.257379 4.206524 6.425146 4.277823 2.594755 1.425087 2.845685 2.413064 5.143428 0.000000 4.410934 4.383452 2.146752 4.980547 6.420640 4.497612 2.496317 4.402397 2.875041 1.422081 2.431649 3.500903 2.438380 0.000000 4.126503 3.726928 7.266776 3.779830 2.906463 7.654979 5.932765 1.548434 2.567911 4.797996 3.545076 6.805269 3.318930 5.191784 0.000000 4.962619 3.032680 3.057996 4.359598 5.585167 5.842067 3.783953 3.894870 2.483329 2.464845 2.798106 4.718359 1.408448 1.408313 4.587709 0.000000 4.540206 3.331503 7.342701 1.401290 1.248357 8.258763 6.148504 1.532072 2.578536 4.963864 3.735461 6.558400 3.191878 5.258139 2.554063 4.534995 0.000000 3.776600 7.321655 3.767606 7.072773 8.356887 1.265456 1.410115 5.939859 4.765583 2.497821 3.454483 2.492073 5.205052 3.354694 6.530290 4.647930 7.188460 0.000000 5.091709 7.947639 3.862000 6.922696 8.890915 3.301917 2.548268 6.932758 5.697394 3.489249 4.539015 1.540285 5.943055 3.976134 8.078843 5.228466 7.647275 3.300640 0.000000 4.190235 6.970573 3.938785 7.351235 8.292225 2.450352 2.504895 5.834002 4.708326 2.889751 3.651816 3.878790 5.016160 3.447398 6.078105 4.495916 7.213782 1.523913 4.688355 0.000000 2.633004 4.550745 6.960085 2.746064 2.938537 6.766069 4.947415 1.109856 2.131983 4.039396 2.611914 5.414135 3.454641 4.835095 2.145546 4.611754 2.076724 5.794356 6.759392 5.851636 0.000000 3.516856 8.105723 5.059687 6.672019 8.327000 2.444621 2.099430 6.204101 5.258942 3.307873 3.884863 1.103968 5.982800 4.441040 7.223260 5.664537 7.133877 2.588947 2.173153 4.046290 5.744856 0.000000 3.230565 6.756041 4.596314 5.089859 6.971467 3.776273 2.110333 5.077632 4.103203 2.566723 2.959278 1.104455 4.747549 3.566586 6.331808 4.548839 5.753893 3.347708 2.189941 4.571579 4.742016 1.790312 0.000000 3.704412 4.486549 7.138194 4.594250 3.950703 7.036915 5.569128 2.184064 2.831695 4.592834 3.413010 6.551758 3.702902 5.139035 1.103818 4.772766 3.492488 5.955378 7.891852 5.381506 2.441330 6.854791 6.224562 0.000000 4.985691 3.029290 7.139758 4.115527 3.168948 8.090946 6.322098 2.210830 2.849231 5.068615 4.002846 7.304948 3.105689 5.166688 1.102071 4.333638 2.933703 6.897991 8.463296 6.301393 3.086144 7.831050 6.882267 1.792874 0.000000 4.706659 4.400631 8.342602 4.067568 2.609530 8.552211 6.871965 2.182328 3.510281 5.791572 4.465334 7.642129 4.295486 6.246507 1.102781 5.620310 2.703956 7.477543 8.959909 7.063377 2.496399 7.992494 7.093165 1.795268 1.781599 0.000000 6.053107 3.038978 3.085956 5.025700 6.176827 6.603194 4.662617 4.766350 3.465848 3.449645 3.889298 5.566345 2.172800 2.169111 5.342514 1.091233 5.232872 5.442645 5.855155 5.206872 5.579546 6.558148 5.445018 5.594515 4.902608 6.349205 0.000000 5.501987 7.363210 3.238582 6.583125 8.630528 4.065021 2.874372 6.804695 5.484307 3.408151 4.525716 2.203991 5.489757 3.520406 7.988281 4.651319 7.392725 3.803713 1.103201 4.995651 6.789565 3.104380 2.540723 7.918252 8.255812 8.901266 5.138797 0.000000 5.632995 8.559795 3.794451 7.843945 9.718910 2.803731 2.797946 7.631519 6.338840 3.929028 5.121500 2.184031 6.526169 4.332738 8.650155 5.680881 8.471787 3.073452 1.102414 4.427618 7.480964 2.529152 3.102860 8.355619 8.994849 9.576056 6.240383 1.793894 0.000000 5.585224 8.716384 4.890984 7.312327 9.368360 4.031587 3.482506 7.549193 6.428952 4.412188 5.291578 2.171095 6.760201 4.966493 8.785153 6.142942 8.145774 4.222324 1.106071 5.677406 7.274567 2.476642 2.535797 8.638066 9.241279 9.597096 6.772989 1.790519 1.788851 0.000000 3.547851 6.354065 4.463060 6.715849 7.428734 3.222448 2.765651 4.966438 4.003532 2.745198 3.076418 4.174707 4.467493 3.438563 5.070310 4.240345 6.414665 2.189594 5.230704 1.104386 4.985766 4.349324 4.640757 4.314494 5.335598 6.028920 5.050348 5.498969 5.167636 6.185364 0.000000 4.955810 6.628767 3.192399 7.477764 8.453329 3.126828 2.889212 6.074990 4.811291 2.995223 3.950848 4.303870 4.795661 3.062337 6.299813 4.040385 7.377963 2.181816 4.858628 1.105059 6.280067 4.689755 4.980920 5.706299 6.339019 7.348997 4.562790 4.946991 4.555924 5.926685 1.787794 0.000000 4.860591 7.972105 4.785669 8.368876 9.210205 2.547152 3.396699 6.739159 5.714867 3.963033 4.651670 4.617405 6.068359 4.529216 6.853224 5.564453 8.168726 2.134824 5.363157 1.099887 6.687908 4.575019 5.404746 6.046621 7.098080 7.788956 6.229328 5.791222 4.935897 6.292893 1.798203 1.790524 0.000000 5.594668 4.059481 7.709561 0.995597 2.401651 9.004326 6.772951 3.289186 3.782364 5.682254 4.717784 6.823381 4.080929 5.840612 4.509796 5.145177 1.968214 8.023893 7.652431 8.334473 3.584211 7.492897 5.856463 5.409824 4.779422 4.630817 5.691619 7.262658 8.616380 7.961196 7.709579 8.436886 9.358155 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14I3NO3</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="0.420544"
                                 y3="3.131112"
                                 z3="-0.119196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.36364"
                                 y3="-1.891875"
                                 z3="-0.215342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="2.591352"
                                 y3="-2.645616"
                                 z3="0.058543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.017362"
                                 y3="0.869033"
                                 z3="2.12171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.800399"
                                 y3="1.476732"
                                 z3="0.761748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.508547"
                                 y3="1.419689"
                                 z3="-0.756692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.50172"
                                 y3="0.716976"
                                 z3="0.171459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.50074"
                                 y3="1.463623"
                                 z3="-0.168602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.308869"
                                 y3="0.511743"
                                 z3="-0.080728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.187751"
                                 y3="0.160044"
                                 z3="0.043731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.030689"
                                 y3="1.00018"
                                 z3="-0.026001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.947926"
                                 y3="1.219681"
                                 z3="1.509341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.445956"
                                 y3="-0.906392"
                                 z3="-0.111912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.966001"
                                 y3="-1.244154"
                                 z3="0.006739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.099261"
                                 y3="1.560824"
                                 z3="-1.593372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.336413"
                                 y3="-1.773261"
                                 z3="-0.077583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.58154"
                                 y3="1.241807"
                                 z3="0.894373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.364092"
                                 y3="0.907524"
                                 z3="-0.927828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.876189"
                                 y3="0.251105"
                                 z3="2.266087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.843389"
                                 y3="0.498573"
                                 z3="-2.300394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.121613"
                                 y3="2.475922"
                                 z3="0.082983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.478197"
                                 y3="2.171012"
                                 z3="1.328989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.040937"
                                 y3="1.434616"
                                 z3="2.10179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.338391"
                                 y3="1.951047"
                                 z3="-2.291381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.448308"
                                 y3="0.582317"
                                 z3="-1.961137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.963033"
                                 y3="2.246377"
                                 z3="-1.586893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.48303"
                                 y3="-2.854165"
                                 z3="-0.108225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.365322"
                                 y3="-0.692304"
                                 z3="2.523082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.76673"
                                 y3="0.019849"
                                 z3="1.65882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.213023"
                                 y3="0.730046"
                                 z3="3.204464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.847882"
                                 y3="0.929614"
                                 z3="-2.507367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.764872"
                                 y3="-0.600327"
                                 z3="-2.386472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.559815"
                                 y3="0.859002"
                                 z3="-3.053107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.737871"
                                 y3="0.794806"
                                 z3="2.80477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14I3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">598.8574100000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1550253 0.1078010 0.0701002</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= 10585 NPrTT= 52098 LenC2= 9672 LenP2D= 31192.</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= 231 RedAO= T EigKep= 4.16D-04 NBF= 231</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34.</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">-817.081317792001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.471190917277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.610126874724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.110366810096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639175892819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.358364139388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247997329292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.449503836681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091139697293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.480009333832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030505497150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.483544899225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003535565393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484508724161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000963824936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484584086603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075362442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484594616052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010529449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597148056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002532004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597601742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597647311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597656595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597658197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597658358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597658403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.484597658417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-817.484597658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.897098967203e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.811487389667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.744414850690e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=365451523.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181849 IEndB=      181849 NGot=   939524096 MDV=   580316042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316042 LenY=   580262240</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=  26796 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523521 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=365280017.</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= 26796 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.00D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.70D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.88D-01 9.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.70D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.08D-07 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.21D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.56D-15 4.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 105 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 239.55 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">315.894 5.327 260.006 4.397 -2.943 142.747</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">566.477 23.469 488.604 9.887 -8.224 217.776</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">PT3439.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T15:43:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.82303 -18.77990 -18.73768 -14.04525 -10.05344 -10.00669 -9.99327 -9.99140 -9.98919 -9.98730 -9.97172 -9.95360 -9.95231 -9.93747 -9.90414 -9.90139 -9.88455 -1.03003 -0.95309 -0.95028 -0.87899 -0.82708 -0.76906 -0.73605 -0.71687 -0.69940 -0.66876 -0.66479 -0.65378 -0.64788 -0.62759 -0.57903 -0.57568 -0.56895 -0.55182 -0.51692 -0.48753 -0.46915 -0.45037 -0.44398 -0.42972 -0.42667 -0.41879 -0.40288 -0.40011 -0.38983 -0.38838 -0.38415 -0.36893 -0.36333 -0.35715 -0.35692 -0.34863 -0.34537 -0.34064 -0.33335 -0.32959 -0.32559 -0.31637 -0.30505 -0.29885 -0.29502 -0.28799 -0.25844 -0.25698 -0.25389 -0.25286 -0.24762 -0.23901 -0.23330 -0.21802 -0.20503</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.11854 -0.08705 -0.08390 -0.07746 -0.07484 -0.06066 -0.03006 0.00779 0.01606 0.02416 0.02696 0.03162 0.03377 0.03857 0.03931 0.04678 0.05206 0.06471 0.09639 0.10404 0.11104 0.11740 0.12125 0.12269 0.13432 0.13779 0.14340 0.14679 0.15360 0.15754 0.16112 0.16674 0.17003 0.17265 0.17533 0.18105 0.18461 0.19761 0.20487 0.20753 0.21132 0.21922 0.23344 0.24349 0.25684 0.26204 0.26232 0.27010 0.27419 0.28356 0.28953 0.29261 0.29845 0.30351 0.31195 0.32329 0.33091 0.34130 0.34418 0.34846 0.35986 0.37040 0.37923 0.38711 0.39106 0.40543 0.41187 0.41471 0.42345 0.43135 0.43334 0.43958 0.45117 0.45940 0.46572 0.47024 0.47802 0.48465 0.50118 0.50795 0.52761 0.53390 0.54994 0.55877 0.57431 0.59977 0.60383 0.61699 0.64965 0.66827 0.68215 0.68845 0.72139 0.74734 0.76756 0.78473 0.78809 0.80300 0.81188 0.82475 0.82617 0.83076 0.84582 0.85850 0.87938 0.88592 0.91261 0.92332 0.94248 0.96809 0.97877 0.99682 1.00223 1.01270 1.01648 1.04250 1.07593 1.08218 1.09946 1.10475 1.10687 1.12129 1.12529 1.13376 1.14325 1.17190 1.17922 1.20503 1.24481 1.26380 1.29565 1.34294 1.35916 1.36807 1.42643 1.52732 1.58463 1.67985 1.71910 13.37609 14.06835 14.22550 22.25760 22.42017 22.42865 22.51960 22.53568 22.55587 22.59390 22.62127 22.63529 22.65382 22.66243 22.67515 22.78489 31.54342 41.44816 41.53470 41.55434</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">I I I O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.148328 0.149213 0.156454 -0.400473 -0.208743 -0.260271 -0.245491 -0.355943 0.813112 0.665875 -0.734378 -0.344812 -0.578557 -0.535332 -0.664015 -0.097927 0.152538 0.194220 -0.662918 -0.764719 0.249057 0.260800 0.226481 0.230479 0.233240 0.255034 0.279589 0.219856 0.258096 0.217495 0.246944 0.248384 0.263965 0.384419</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">I I I O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.148328 0.149213 0.156454 -0.016053 -0.208743 -0.260271 -0.245491 -0.106886 0.813112 0.665875 -0.734378 0.142470 -0.578557 -0.535332 0.054738 0.181662 0.152538 0.194220 0.032529 -0.005427</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.81270502e-01 -4.62051695e-01 3.31693650e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15893829e+02 5.32659411e+00 2.60006070e+02 4.39713431e+00 -2.94313434e+00 1.42747463e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1292 -2.4665 -0.0004 0.0003 0.0004 3.3180 24.1621 25.9366 45.6280</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">24.0728 25.9099 45.5994 55.6953 66.1533 80.8955 83.5485 91.1900 92.8374 101.9576 111.0807 117.0715 134.2157 146.8237 156.0623 160.2099 173.6467 184.3492 202.0844 228.5039 248.7277 280.0261 309.0428 309.4778 357.6480 377.8469 398.5732 456.1148 467.9098 475.8236 492.0972 524.3558 549.0910 589.4018 606.4652 621.2695 631.6702 668.2557 695.5204 714.2947 756.4496 763.7737 785.8752 849.1439 881.0508 913.4792 966.3096 991.7747 1007.6805 1010.1117 1029.6064 1034.2415 1079.9618 1091.7927 1106.4728 1117.9657 1150.6226 1221.1512 1235.5102 1258.7927 1267.6861 1278.1570 1289.3223 1299.3350 1342.5437 1360.9424 1366.3999 1381.4368 1387.2527 1395.1382 1405.9523 1445.8468 1449.1996 1466.0930 1468.9864 1469.4426 1479.4140 1483.1930 1504.7336 1532.7293 1607.1098 1657.2001 2965.2359 2991.1313 2994.2685 3003.4845 3015.2153 3074.3652 3081.9372 3086.8398 3102.8460 3111.2786 3113.4027 3129.8668 3185.5605 3516.8754</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.3604 6.4800 4.5048 6.6027 4.5273 16.9308 9.8190 11.6269 4.6214 17.4505 1.7516 2.3734 2.3969 4.2630 5.4229 45.8716 1.4586 2.3548 2.7412 3.0035 1.5675 5.1055 5.0069 3.0428 4.7065 4.1477 5.0166 5.0134 4.2850 6.2888 3.5935 3.9717 3.9444 3.1287 3.4026 4.1878 1.8658 6.8707 7.5967 4.3708 6.0020 1.5149 2.8319 2.8943 1.3954 2.5391 3.0177 1.7471 1.9226 5.5995 2.4498 1.6537 2.6871 1.8980 2.3717 2.4533 1.9681 2.2630 3.1159 1.7405 1.5988 2.3536 3.6869 2.6178 1.8070 1.5940 1.7660 1.2683 1.2192 1.2293 3.1377 1.1314 1.0670 1.0450 1.0477 1.0500 1.0630 1.0518 9.1384 8.6857 7.1398 9.1305 1.0787 1.0364 1.0374 1.0354 1.0595 1.1033 1.0979 1.0980 1.1006 1.1002 1.1024 1.0991 1.0930 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0022 0.0026 0.0055 0.0121 0.0117 0.0653 0.0404 0.0570 0.0235 0.1069 0.0127 0.0192 0.0254 0.0541 0.0778 0.6937 0.0259 0.0472 0.0660 0.0924 0.0571 0.2359 0.2817 0.1717 0.3547 0.3489 0.4695 0.6145 0.5527 0.8389 0.5127 0.6434 0.7007 0.6404 0.7374 0.9524 0.4386 1.8077 2.1652 1.3139 2.0235 0.5207 1.0305 1.2296 0.6382 1.2483 1.6602 1.0125 1.1502 3.3662 1.5301 1.0422 1.8465 1.3330 1.7108 1.8066 1.5352 1.9883 2.8024 1.6249 1.5138 2.2654 3.6110 2.6039 1.9189 1.7394 1.9427 1.4260 1.3824 1.4097 3.6542 1.3936 1.3203 1.3234 1.3321 1.3359 1.3707 1.3632 12.1910 12.0222 10.8649 14.7740 5.5883 5.4634 5.4802 5.5029 5.6753 6.1439 6.1439 6.1641 6.2432 6.2747 6.2959 6.3436 6.5349 7.7544</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.1354 0.1111 1.0668 0.1730 0.7821 0.2732 1.6019 0.0958 0.3901 0.1744 0.7578 0.1664 2.5683 1.0177 0.5579 0.0971 0.0937 0.5304 0.2923 1.5084 0.7399 3.6454 1.2221 5.7280 2.1761 0.9161 2.3528 21.6579 3.0680 13.0753 31.1552 18.2806 6.0924 5.8434 33.7235 10.6969 61.2645 7.0751 74.5066 17.3651 4.3172 22.3749 13.2549 1.8498 10.1126 5.6177 8.2413 22.5095 19.6457 36.6895 133.8819 8.0385 10.1279 13.1643 20.9582 71.8165 35.5655 10.0731 38.8865 25.3083 22.0867 183.4637 16.3914 27.6716 36.0256 12.8618 31.2404 53.2643 28.8277 35.3402 184.8085 35.5571 13.1979 9.3677 12.3314 11.3645 9.0053 13.4208 34.4408 8.1808 264.0847 274.3166 33.0004 28.0618 5.5503 18.7484 18.1639 1.7135 6.3104 34.5048 10.7708 10.0037 20.1043 11.1272 0.2406 32.1401</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.00 0.00 -0.02 0.00 -0.01 0.09 0.01 0.01 -0.09 -0.01 0.12 -0.05 0.00 0.05 -0.09 0.05 -0.01 0.17 -0.01 0.01 0.06 0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 -0.04 0.09 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.09 -0.09 0.01 0.00 -0.01 0.00 0.05 -0.07 0.05 0.02 0.10 -0.24 -0.14 0.18 0.10 0.08 0.07 0.00 0.01 -0.14 0.05 -0.10 0.13 -0.10 0.06 0.01 0.00 -0.13 -0.11 0.01 -0.12 -0.04 0.00 -0.10 -0.13 0.01 0.00 -0.01 -0.36 -0.09 0.12 -0.20 -0.22 0.26 -0.29 -0.18 0.22 0.10 0.07 0.05 0.12 0.08 0.01 0.12 0.12 0.11 -0.01 0.16 -0.05 0.01 -0.01 0.10 0.00 -0.01 0.05 0.00 -0.01 -0.01 -0.11 0.14 -0.12 -0.04 0.06 -0.25 -0.06 0.08 -0.09 0.01 -0.02 -0.02 0.01 -0.01 -0.13 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.05 -0.03 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.02 0.08 -0.10 -0.16 0.00 -0.01 0.04 -0.05 0.06 -0.17 -0.05 0.04 -0.05 0.21 0.04 -0.14 -0.09 0.03 -0.04 0.00 0.00 -0.17 -0.07 0.04 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="-3.379194"
                        y3="2.439677"
                        z3="0.575637"/>
                  <atom elementType="I"
                        id="a3"
                        x3="2.586454"
                        y3="3.008086"
                        z3="0.136302"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.212576"
                        y3="-0.168007"
                        z3="-1.949548"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.96927"
                        y3="-0.805044"
                        z3="-0.568887"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.381797"
                        y3="-1.165399"
                        z3="0.611394"/>
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                        id="a7"
                        x3="2.371385"
                        y3="-0.334341"
                        z3="-0.194962"/>
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                        id="a8"
                        x3="-2.640402"
                        y3="-0.932373"
                        z3="0.276283"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.418525"
                        y3="-0.017637"
                        z3="0.208254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.083528"
                        y3="0.256909"
                        z3="0.016813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.100154"
                        y3="-0.546359"
                        z3="0.072865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.753451"
                        y3="-0.760783"
                        z3="-1.578405"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.503053"
                        y3="1.39902"
                        z3="0.337913"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.914134"
                        y3="1.662144"
                        z3="0.154414"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.193362"
                        y3="-1.10482"
                        z3="1.7123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.364663"
                        y3="2.228174"
                        z3="0.320651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.747909"
                        y3="-0.603134"
                        z3="-0.729836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.263097"
                        y3="-0.627446"
                        z3="0.857352"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.689954"
                        y3="0.224494"
                        z3="-2.302745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.80441"
                        y3="-0.294302"
                        z3="2.271895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30692"
                        y3="-1.937722"
                        z3="-0.055145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.254753"
                        y3="-1.739492"
                        z3="-1.480581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.819697"
                        y3="-0.904573"
                        z3="-2.150462"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.42387"
                        y3="-1.566621"
                        z3="2.354979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.494081"
                        y3="-0.141996"
                        z3="2.156258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.081105"
                        y3="-1.758749"
                        z3="1.691922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.470934"
                        y3="3.308915"
                        z3="0.42786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.205145"
                        y3="1.199799"
                        z3="-2.478221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.608374"
                        y3="0.384119"
                        z3="-1.714238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.977197"
                        y3="-0.201407"
                        z3="-3.282282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.801549"
                        y3="-0.704332"
                        z3="2.485937"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.768687"
                        y3="0.798352"
                        z3="2.433099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.532447"
                        y3="-0.728566"
                        z3="2.9727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.952687"
                        y3="-0.023677"
                        z3="-2.599639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">598.8574100000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14I3NO3/c1-4-17(7(3)18)12-9(15)5-8(14)10(11(12)16)6(2)13(19)20/h5-6,19H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,20,12,16,8,18,13,14,9,11,10,17,2,3,1,7,6,4,5/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:34IIIOO1O1NCC3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s7;s2s9;s3s10;s8;s13s14;s4s5s8;s6s7;s12;s18;s8;s12;s12;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
