<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211495</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="-0.42336"
                        y3="-2.2100"
                        z3="-2.12979"/>
                  <atom elementType="I"
                        id="a2"
                        x3="0.96066"
                        y3="2.52895"
                        z3="1.5805"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-4.61568"
                        y3="0.71227"
                        z3="1.26604"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.40629"
                        y3="1.38535"
                        z3="-0.85438"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.53969"
                        y3="2.05285"
                        z3="-1.88174"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.26118"
                        y3="-1.47277"
                        z3="-0.80603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.50519"
                        y3="-0.03912"
                        z3="-0.5836"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.34226"
                        y3="-0.6183"
                        z3="0.57504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05193"
                        y3="0.12643"
                        z3="-0.18981"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.95694"
                        y3="-2.06605"
                        z3="0.89913"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06649"
                        y3="1.24866"
                        z3="-1.15122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.93079"
                        y3="-0.72679"
                        z3="-0.70949"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.34498"
                        y3="1.11964"
                        z3="0.71949"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.79298"
                        y3="-2.61289"
                        z3="2.05365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2979"
                        y3="-0.61487"
                        z3="-0.32609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.68001"
                        y3="1.26144"
                        z3="1.10862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.64493"
                        y3="0.4068"
                        z3="0.60229"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.59415"
                        y3="-0.77288"
                        z3="-1.44993"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.24086"
                        y3="0.01492"
                        z3="1.48166"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4184"
                        y3="-0.5622"
                        z3="0.3038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88018"
                        y3="-2.12538"
                        z3="1.15725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.08824"
                        y3="-2.70807"
                        z3="0.00548"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.65155"
                        y3="-2.02601"
                        z3="2.96902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.51757"
                        y3="-3.64838"
                        z3="2.28391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.86386"
                        y3="-2.60238"
                        z3="1.82051"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.96311"
                        y3="2.05252"
                        z3="1.81755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.79152"
                        y3="2.21628"
                        z3="-1.2437"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.04569"
                        y3="-2.16107"
                        z3="-1.5174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.23673"
                        y3="-1.33903"
                        z3="-0.56587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12I3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.8366100000001</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/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/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-16633.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=000211495.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">000211495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">126.9004000 126.9004000 126.9004000 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 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="29">5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 13 14 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 13 17 11 27 11 15 28 29 8 9 11 18 10 19 20 12 13 14 21 22 15 16 23 24 25 17 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.1153 2.1053 2.1018 1.3791 0.9952 1.2074 1.3763 1.013 1.0135 1.5423 1.5147 1.5151 1.1388 1.5328 1.1105 1.1112 1.4014 1.4039 1.5267 1.1088 1.1082 1.4243 1.3978 1.0965 1.0959 1.096 1.4234 1.3849 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 15 15 28 8 8 8 9 9 11 7 7 7 10 10 19 7 7 12 8 8 8 14 14 21 4 4 5 1 1 9 2 2 9 10 10 10 23 23 24 6 6 12 13 13 17 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">27 28 29 29 9 11 18 11 18 18 10 19 20 19 20 20 12 13 13 14 21 22 21 22 22 5 7 7 9 15 15 9 16 16 23 24 25 24 25 25 12 17 17 17 26 26 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.0006 121.2996 120.5833 117.4378 111.4978 113.5512 106.6877 111.0952 110.0678 103.5154 112.1543 110.4657 108.8619 110.0594 110.0439 105.006 120.6539 121.1285 118.2089 111.133 110.1125 110.2987 109.6674 109.7196 105.7699 119.215 111.3158 129.1329 120.5096 117.7813 121.6991 124.2749 114.2403 121.4742 111.6502 111.0811 111.7621 107.3312 107.3654 107.4148 121.9354 120.2788 117.774 120.072 119.8992 120.0288 122.6069 116.6252 120.7668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 28 28 29 29 9 9 9 11 11 11 18 18 18 8 8 11 11 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 7 7 13 13 7 7 12 12 8 8 8 21 21 21 22 22 22 1 1 9 9 2 2 9 9 6 6 12 12 13 13 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 7 12 17 12 17 10 19 20 10 19 20 10 19 20 12 13 12 13 12 13 4 5 4 5 4 5 14 21 22 14 21 22 14 21 22 1 15 1 15 2 16 2 16 23 24 25 23 24 25 23 24 25 6 17 6 17 17 26 17 26 3 16 3 16 3 15 3 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">4.5075 178.4482 -5.8146 175.4673 -176.1265 5.1553 67.4038 -55.774 -170.5798 -166.1793 70.6429 -44.163 -52.7999 -175.9777 69.2165 -107.7278 71.1814 124.521 -56.5698 10.4662 -170.6246 21.0457 -165.7756 147.6745 -39.1468 -94.2276 78.9511 -179.6542 -57.9318 58.43 -56.248 65.4744 -178.1637 59.006 -179.2716 -62.9098 -2.9489 178.2328 178.1107 -0.7076 2.566 -178.6873 -178.4989 0.2478 60.2939 -179.9366 -59.9858 -61.6876 58.0818 178.0327 -177.454 -57.6845 62.2663 2.9141 -178.337 -178.2366 0.5123 179.2669 -0.7428 0.4028 -179.6069 -1.4632 178.9246 179.7663 0.1541 179.7626 -0.6028 -0.2277 179.4069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7626 NPrTT= 37204 LenC2= 7199 LenP2D= 23890.</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= 197 RedAO= T EigKep= 3.62D-04 NBF= 197</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</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 10 out of a maximum of 157</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00203 0.00316 0.00373 0.00413 0.01197 0.01469 0.01643 0.01873 0.01907 0.01958 0.01982 0.01999 0.02015 0.02069 0.02144 0.02205 0.03363 0.03488 0.03614 0.04119 0.04763 0.04847 0.05180 0.05508 0.05548 0.05772 0.06938 0.08194 0.08448 0.12099 0.12181 0.12672 0.13938 0.14025 0.15685 0.15999 0.16000 0.16000 0.16008 0.16038 0.16059 0.19093 0.20305 0.21196 0.22069 0.22625 0.23909 0.23937 0.24998 0.25001 0.25070 0.25416 0.27373 0.28436 0.29306 0.29738 0.29761 0.30824 0.31577 0.32495 0.32570 0.32722 0.32824 0.33780 0.34080 0.34131 0.34145 0.34648 0.40575 0.42190 0.44720 0.45400 0.45489 0.46554 0.48334 0.48792 0.49167 0.49868 0.51606 0.62550 0.91220</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.80647214D-07.</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">0.00155295 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">4.12161 4.08726 4.07478 2.65141 1.88185 2.36076 2.60952 1.92316 1.92431 2.94676 2.89197 2.89590 2.09865 2.91982 2.08775 2.08802 2.68911 2.69399 2.91748 2.09316 2.09541 2.71498 2.66432 2.09043 2.08849 2.09075 2.70138 2.64728 2.06261 1.89140 2.10870 2.09310 2.08096 1.98884 2.01337 1.84092 1.93713 1.87613 1.78759 1.97460 1.92316 1.87797 1.91286 1.91344 1.85790 2.12423 2.13122 2.02725 1.94939 1.91937 1.91399 1.90997 1.91172 1.85711 2.12207 1.95477 2.20184 2.10119 2.01237 2.16942 2.15725 2.00030 2.12508 1.93696 1.94292 1.93928 1.88147 1.87880 1.88173 2.14526 2.11650 2.02142 2.09659 2.09606 2.09054 2.09737 2.05942 2.12635 0.02074 3.06636 -0.01607 3.12694 -3.12602 0.01699 1.07538 -1.07271 -3.09151 -2.93694 1.19815 -0.82066 -0.97828 -3.12638 1.13800 -1.91114 1.19572 2.06387 -1.11245 0.12215 -3.05418 0.46924 -2.77363 2.76487 -0.47801 -1.52046 1.51985 3.13964 -1.01940 1.01699 -0.98977 1.13438 -3.11241 1.04349 -3.11555 -1.07915 -0.07016 3.09427 3.10421 -0.01455 0.08797 -3.09131 -3.08654 0.01737 1.05378 -3.13371 -1.03612 -1.07578 1.01991 3.11751 -3.10544 -1.00975 1.08784 0.02027 -3.12267 3.14007 -0.00287 3.10435 -0.03450 -0.00272 -3.14157 0.00804 -3.12421 -3.13223 0.01870 3.13435 -0.01639 -0.00997 3.12247</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">0.00006 -0.00004 -0.00005 0.00016 0.00007 0.00008 -0.00002 0.00000 0.00002 0.00003 0.00008 0.00003 -0.00007 -0.00002 -0.00002 0.00000 0.00011 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00011 -0.00007 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00007 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00017 -0.00012 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00011 -0.00007 -0.00005 -0.00006 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00009 0.00003 -0.00004 0.00003 0.00001 -0.00011 0.00007 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00011 0.00000 0.00004 -0.00005 0.00004 0.00009 -0.00002 0.00000 0.00000 -0.00009 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00008 -0.00005 -0.00003 0.00007 0.00002 0.00001 0.00014 -0.00008 -0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00015 -0.00009 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00016 -0.00009 0.00010 -0.00013 0.00003 -0.00015 0.00006 0.00009 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00008 0.00005 0.00003 -0.00007 0.00001 0.00006 -0.00019 0.00011 -0.00028 -0.00025 0.00008 0.00011 0.00022 0.00025 0.00022 0.00012 0.00015 0.00012 0.00014 0.00017 0.00014 -0.00010 -0.00022 -0.00005 -0.00017 0.00007 -0.00005 -0.00065 -0.00034 -0.00070 -0.00038 -0.00079 -0.00047 0.00024 0.00023 0.00026 0.00022 0.00021 0.00024 0.00022 0.00022 0.00025 -0.00035 -0.00024 -0.00023 -0.00012 0.00016 0.00015 0.00005 0.00004 0.00003 0.00004 0.00005 0.00003 0.00005 0.00006 0.00000 0.00002 0.00003 0.00027 0.00024 0.00017 0.00013 0.00001 0.00002 0.00004 0.00004 -0.00011 -0.00009 -0.00008 -0.00005 0.00000 -0.00003 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00025 -0.00027 -0.00040 0.00039 0.00009 -0.00008 -0.00005 0.00000 0.00004 0.00031 0.00008 0.00013 -0.00022 -0.00009 -0.00007 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00007 0.00006 0.00006 -0.00024 -0.00010 0.00004 -0.00004 0.00006 -0.00010 0.00009 0.00040 -0.00032 -0.00032 -0.00004 0.00025 0.00001 -0.00003 -0.00015 -0.00018 0.00001 0.00009 0.00028 0.00021 -0.00008 -0.00010 -0.00012 -0.00001 0.00006 0.00000 0.00001 0.00007 -0.00005 -0.00034 0.00040 0.00004 0.00001 -0.00005 0.00007 -0.00020 0.00011 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00005 0.00029 -0.00034 0.00005 -0.00009 0.00008 0.00000 -0.00031 0.00023 0.00007 -0.00069 -0.00052 0.00146 0.00126 -0.00055 -0.00075 -0.00085 -0.00073 -0.00088 -0.00083 -0.00071 -0.00086 -0.00117 -0.00105 -0.00120 -0.00125 -0.00022 -0.00112 -0.00009 -0.00125 -0.00022 0.00303 0.00317 0.00326 0.00341 0.00354 0.00369 -0.00004 -0.00012 -0.00001 -0.00025 -0.00033 -0.00022 0.00015 0.00006 0.00018 0.00045 0.00084 -0.00053 -0.00014 -0.00015 -0.00070 0.00083 0.00028 -0.00041 -0.00043 -0.00040 -0.00032 -0.00033 -0.00031 -0.00041 -0.00042 -0.00040 0.00003 0.00022 -0.00034 -0.00015 -0.00063 -0.00044 -0.00013 0.00007 -0.00008 0.00050 -0.00027 0.00031 0.00038 -0.00019 0.00019 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00036 -0.00027 -0.00035 0.00033 0.00012 0.00001 -0.00007 0.00000 0.00004 0.00022 0.00013 0.00008 -0.00021 -0.00008 -0.00007 0.00001 0.00009 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00009 0.00006 0.00005 0.00005 -0.00025 -0.00012 0.00003 -0.00012 0.00001 -0.00012 0.00016 0.00042 -0.00032 -0.00018 -0.00012 0.00023 -0.00004 -0.00003 -0.00016 -0.00017 -0.00001 0.00008 0.00030 0.00036 -0.00017 -0.00016 -0.00013 -0.00001 0.00005 0.00000 0.00000 0.00010 -0.00010 -0.00017 0.00031 0.00014 -0.00012 -0.00003 -0.00008 -0.00014 0.00020 -0.00003 -0.00005 -0.00003 0.00005 0.00000 0.00007 0.00027 -0.00029 0.00002 -0.00016 0.00013 0.00003 -0.00038 0.00024 0.00013 -0.00087 -0.00041 0.00118 0.00101 -0.00047 -0.00064 -0.00064 -0.00048 -0.00066 -0.00071 -0.00056 -0.00074 -0.00103 -0.00088 -0.00106 -0.00135 -0.00044 -0.00117 -0.00026 -0.00118 -0.00027 0.00238 0.00283 0.00257 0.00302 0.00276 0.00321 0.00020 0.00011 0.00026 -0.00003 -0.00012 0.00002 0.00038 0.00028 0.00043 0.00010 0.00060 -0.00076 -0.00026 0.00001 -0.00056 0.00089 0.00031 -0.00038 -0.00038 -0.00035 -0.00029 -0.00028 -0.00025 -0.00040 -0.00040 -0.00037 0.00030 0.00046 -0.00017 -0.00001 -0.00062 -0.00041 -0.00009 0.00011 -0.00019 0.00042 -0.00034 0.00026 0.00038 -0.00022 0.00018 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">4.12197 4.08699 4.07443 2.65174 1.88198 2.36077 2.60945 1.92315 1.92435 2.94698 2.89210 2.89598 2.09844 2.91974 2.08768 2.08803 2.68920 2.69394 2.91750 2.09315 2.09540 2.71498 2.66423 2.09049 2.08854 2.09080 2.70113 2.64716 2.06264 1.89127 2.10871 2.09297 2.08112 1.98926 2.01305 1.84074 1.93700 1.87636 1.78755 1.97457 1.92300 1.87780 1.91285 1.91352 1.85820 2.12459 2.13105 2.02709 1.94926 1.91936 1.91404 1.90997 1.91172 1.85721 2.12197 1.95459 2.20215 2.10133 2.01225 2.16939 2.15718 2.00016 2.12528 1.93693 1.94287 1.93926 1.88151 1.87880 1.88180 2.14553 2.11621 2.02144 2.09643 2.09619 2.09057 2.09700 2.05967 2.12648 0.01987 3.06594 -0.01489 3.12795 -3.12649 0.01636 1.07475 -1.07319 -3.09218 -2.93766 1.19759 -0.82140 -0.97931 -3.12725 1.13695 -1.91249 1.19528 2.06270 -1.11271 0.12097 -3.05445 0.47162 -2.77080 2.76744 -0.47498 -1.51770 1.52306 3.13985 -1.01929 1.01725 -0.98979 1.13426 -3.11239 1.04387 -3.11526 -1.07873 -0.07006 3.09487 3.10345 -0.01481 0.08798 -3.09187 -3.08565 0.01768 1.05340 -3.13409 -1.03646 -1.07606 1.01963 3.11726 -3.10585 -1.01015 1.08747 0.02057 -3.12222 3.13990 -0.00288 3.10374 -0.03492 -0.00281 -3.14146 0.00785 -3.12380 -3.13258 0.01896 3.13473 -0.01660 -0.00980 3.12206</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">0.000172 0.000039 0.005963 0.001553</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">-4.548926e-07</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 13 14 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 13 17 11 27 11 15 28 29 8 9 11 18 10 19 20 12 13 14 21 22 15 16 23 24 25 17 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.1811 2.1629 2.1563 1.4031 0.9958 1.2493 1.3809 1.0177 1.0183 1.5594 1.5304 1.5324 1.1106 1.5451 1.1048 1.1049 1.423 1.4256 1.5439 1.1077 1.1088 1.4367 1.4099 1.1062 1.1052 1.1064 1.4295 1.4009 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 15 15 28 8 8 8 9 9 11 7 7 7 10 10 19 7 7 12 8 8 8 14 14 21 4 4 5 1 1 9 2 2 9 10 10 10 23 23 24 6 6 12 13 13 17 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">27 28 29 29 9 11 18 11 18 18 10 19 20 19 20 20 12 13 13 14 21 22 21 22 22 5 7 7 9 15 15 9 16 16 23 24 25 24 25 25 12 17 17 17 26 26 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.3691 120.8196 119.9256 119.2303 113.9522 115.3575 105.4769 110.9892 107.4946 102.4212 113.136 110.1887 107.5996 109.5989 109.6319 106.45 121.7093 122.11 116.153 111.6917 109.972 109.6635 109.4333 109.5336 106.4044 121.5856 111.9998 126.1562 120.3894 115.3001 124.2986 123.6015 114.6086 121.7581 110.9795 111.3211 111.1127 107.8002 107.6472 107.8153 122.9144 121.2664 115.8191 120.1257 120.0953 119.7789 120.1705 117.9963 121.8311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =    0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">27 27 28 28 29 29 9 9 9 11 11 11 18 18 18 8 8 11 11 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 7 7 13 13 7 7 12 12 8 8 8 21 21 21 22 22 22 1 1 9 9 2 2 9 9 6 6 12 12 13 13 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 7 12 17 12 17 10 19 20 10 19 20 10 19 20 12 13 12 13 12 13 4 5 4 5 4 5 14 21 22 14 21 22 14 21 22 1 15 1 15 2 16 2 16 23 24 25 23 24 25 23 24 25 6 17 6 17 17 26 17 26 3 16 3 16 3 15 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">1.1885 175.6893 -0.9206 179.1606 -179.1076 0.9737 61.6149 -61.4617 -177.1307 -168.2745 68.6488 -47.0201 -56.0515 -179.1282 65.2029 -109.5001 68.5099 118.2511 -63.7389 6.9984 -174.9915 26.8857 -158.9173 158.4153 -27.3877 -87.1159 87.0811 179.8882 -58.4074 58.2694 -56.7095 64.995 -178.3282 59.7878 -178.5077 -61.8309 -4.0196 177.2886 177.8581 -0.8336 5.0403 -177.1188 -176.8456 0.9953 60.3774 -179.5483 -59.365 -61.6375 58.4368 178.6201 -177.9288 -57.8545 62.3288 1.1611 -178.916 179.9129 -0.1643 177.8663 -1.9767 -0.1558 -179.9988 0.4604 -179.0043 -179.4638 1.0715 179.5851 -0.939 -0.5714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.423359"
                                 y3="-2.209998"
                                 z3="-2.129787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="0.960661"
                                 y3="2.528947"
                                 z3="1.580502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="-4.615683"
                                 y3="0.712273"
                                 z3="1.266043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.40629"
                                 y3="1.385352"
                                 z3="-0.854377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.539689"
                                 y3="2.052847"
                                 z3="-1.88174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.261181"
                                 y3="-1.472767"
                                 z3="-0.806033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.505194"
                                 y3="-0.039123"
                                 z3="-0.583596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.342259"
                                 y3="-0.618296"
                                 z3="0.57504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.051927"
                                 y3="0.126433"
                                 z3="-0.189812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.956938"
                                 y3="-2.066051"
                                 z3="0.899131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.066489"
                                 y3="1.248664"
                                 z3="-1.151223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.930792"
                                 y3="-0.726785"
                                 z3="-0.70949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.344979"
                                 y3="1.119638"
                                 z3="0.719489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.792981"
                                 y3="-2.612895"
                                 z3="2.05365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.297903"
                                 y3="-0.61487"
                                 z3="-0.32609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.680011"
                                 y3="1.261435"
                                 z3="1.108617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.644925"
                                 y3="0.406799"
                                 z3="0.602289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.594145"
                                 y3="-0.772882"
                                 z3="-1.449929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.240861"
                                 y3="0.014916"
                                 z3="1.481662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.418398"
                                 y3="-0.562198"
                                 z3="0.303803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.880183"
                                 y3="-2.125384"
                                 z3="1.157247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.088243"
                                 y3="-2.708072"
                                 z3="0.005484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.651552"
                                 y3="-2.026013"
                                 z3="2.969015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.517574"
                                 y3="-3.648382"
                                 z3="2.283912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.863861"
                                 y3="-2.602383"
                                 z3="1.820512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.963109"
                                 y3="2.052519"
                                 z3="1.817553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.791524"
                                 y3="2.21628"
                                 z3="-1.243701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.045692"
                                 y3="-2.161068"
                                 z3="-1.517399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.236734"
                                 y3="-1.339034"
                                 z3="-0.565873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12I3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.8366100000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1628648 0.1272995 0.0818520</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="197">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                 y3="1.254911"
                                 z3="-1.18305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.956136"
                                 y3="-0.664379"
                                 z3="-0.741357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.370729"
                                 y3="1.098936"
                                 z3="0.805785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.855611"
                                 y3="-2.621387"
                                 z3="2.136796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.347417"
                                 y3="-0.590895"
                                 z3="-0.390559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.723411"
                                 y3="1.208282"
                                 z3="1.188021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.687571"
                                 y3="0.373619"
                                 z3="0.608188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.584758"
                                 y3="-0.750997"
                                 z3="-1.375232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.40097"
                                 y3="0.033447"
                                 z3="1.48179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.453919"
                                 y3="-0.656885"
                                 z3="0.237791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.910798"
                                 y3="-2.034201"
                                 z3="1.348617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.003169"
                                 y3="-2.72402"
                                 z3="0.131644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.806783"
                                 y3="-1.986237"
                                 z3="3.041172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.537869"
                                 y3="-3.64069"
                                 z3="2.422253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.914412"
                                 y3="-2.673133"
                                 z3="1.820046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0232"
                                 y3="1.945494"
                                 z3="1.935005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.792763"
                                 y3="2.133382"
                                 z3="-1.586759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.062681"
                                 y3="-2.069456"
                                 z3="-1.688576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.286373"
                                 y3="-1.293871"
                                 z3="-0.695703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12I3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.8366100000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.316701 0.000000 6.176298 6.025716 0.000000 5.371662 3.998459 8.580090 0.000000 4.648126 3.634818 7.052354 2.316325 0.000000 3.223427 6.397681 3.301533 7.321402 5.952807 0.000000 3.382549 3.475570 6.547888 2.434720 2.483547 5.053729 0.000000 4.336847 3.659735 7.276336 2.799693 3.779312 5.980077 1.559358 0.000000 3.149946 3.181697 5.018748 3.739382 2.904961 3.792775 1.530364 2.590605 0.000000 4.100648 4.741268 7.205204 4.258342 5.056770 5.674025 2.590811 1.545104 3.139575 0.000000 4.369189 3.397544 7.274107 1.403064 1.249258 6.017119 1.532444 2.612809 2.523977 3.969556 0.000000 2.181063 4.475849 4.452218 4.880128 3.811120 2.475300 2.579973 3.622740 1.423016 3.678632 3.625677 0.000000 4.465545 2.162886 4.415236 4.305439 3.339627 4.243369 2.587213 3.280475 1.425597 3.926922 3.166251 2.417774 0.000000 5.556974 5.496055 8.288077 5.138255 6.326553 7.012454 3.958853 2.556213 4.559993 1.543863 5.161035 5.161692 5.101143 0.000000 3.082119 5.018498 3.129112 6.180338 4.855865 1.380901 3.926057 4.858933 2.528482 4.764536 4.869083 1.436705 2.862527 6.130410 0.000000 4.975467 3.034069 3.073751 5.688815 4.449866 3.733988 3.886977 4.561608 2.477084 4.925559 4.488988 2.796082 1.409897 6.044335 2.473527 0.000000 4.423397 4.379403 2.156283 6.474490 5.084401 2.449381 4.392828 5.195069 2.863341 5.262435 5.176030 2.428287 2.435751 6.483330 1.429506 1.400883 0.000000 2.624928 4.574064 6.973545 2.828861 2.893819 4.954003 1.110557 2.142236 2.144103 2.744310 2.076982 2.620199 3.464537 4.177052 4.056749 4.620934 4.842676 0.000000 5.201740 2.891633 7.159982 3.078535 4.017162 6.376902 2.200284 1.104787 2.865135 2.180155 2.948101 4.086503 3.045417 2.771980 5.142244 4.298495 5.174180 3.073131 0.000000 4.884759 4.320555 8.344044 2.387174 3.994570 6.910670 2.166660 1.104934 3.511623 2.180689 2.745812 4.517452 4.246582 2.797045 5.835638 5.584491 6.238351 2.470721 1.769970 0.000000 3.892223 4.573356 6.225485 4.886505 5.238429 4.858114 2.829813 2.187089 2.790033 1.107650 4.314325 3.119270 3.428341 2.179062 3.965329 4.180735 4.392504 3.085480 2.552159 3.098128 0.000000 3.510346 5.590746 7.591255 4.482177 5.239421 5.587169 2.824382 2.184009 3.481201 1.108842 4.191361 3.709682 4.550258 2.181244 4.873451 5.519632 5.641410 2.517650 3.095928 2.527646 1.774866 0.000000 6.256912 5.039576 8.166591 5.340219 6.501183 7.338549 4.278465 2.822637 4.731835 2.197757 5.372685 5.496762 4.961031 1.106208 6.347404 5.844808 6.455715 4.745923 2.583695 3.169371 2.542008 3.107326 0.000000 5.792578 6.396639 8.493668 6.157261 7.227297 7.124126 4.783669 3.522995 5.215433 2.201296 6.096515 5.574489 5.791111 1.105181 6.409305 6.572243 6.834525 4.866173 3.795062 3.809740 2.526037 2.524495 1.786782 0.000000 6.031120 5.979458 9.260671 4.965040 6.499971 7.849556 4.274144 2.816710 5.173547 2.199569 5.271043 5.858167 5.798246 1.106376 6.959382 6.873856 7.371396 4.396782 3.119375 2.604005 3.106795 2.550714 1.786006 1.787089 0.000000 6.066626 3.035512 3.106163 6.317871 5.104687 4.608853 4.758883 5.297999 3.461404 5.721249 5.205876 3.887541 2.173122 6.685800 3.456390 1.091485 2.161625 5.589821 4.840930 6.296963 4.978972 6.424027 6.325413 7.228155 7.523308 0.000000 6.053791 4.405479 9.118507 0.995835 2.374295 7.954843 3.292199 3.784127 4.459856 5.253023 1.959823 5.576218 4.912129 6.111541 6.823077 6.243668 7.064650 3.638636 3.970240 3.351027 5.855843 5.454348 6.273847 7.140507 5.892682 6.801732 0.000000 2.670905 7.004805 4.303532 7.400186 6.133711 1.017692 5.162071 6.103227 4.121941 5.707691 6.151137 2.703516 4.848417 7.068541 2.093465 4.562020 3.374085 4.840992 6.657695 6.940628 5.001431 5.422591 7.538438 7.122770 7.832922 5.507330 8.041848 0.000000 4.225612 6.929165 2.747409 8.211596 6.744760 1.018303 5.960154 6.852220 4.610082 6.525161 6.882328 3.389517 4.828277 7.797005 2.084908 4.046970 2.652702 5.935205 7.157081 7.822358 5.633642 6.502936 8.047141 7.861266 8.688166 4.747216 8.821139 1.756347 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1570732 0.1223577 0.0791938</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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7626 NPrTT= 37204 LenC2= 7180 LenP2D= 23701.</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= 197 RedAO= T EigKep= 4.00D-04 NBF= 197</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.691079173609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.804970633230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113891459621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.921547489777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116576856547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.946366467437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.975181022340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.900539400526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.954172933090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.020299529645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119760129118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021595320882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001295791237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021792135427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196814545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021837613283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045477855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021843967364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006354082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844394276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000426912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844454308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844463937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844465859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844465984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844465997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.021844466000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-665.021844466</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">6.386523348691e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.767277821632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.348042860800e+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=194211752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137399 IEndB=      137399 NGot=   939524096 MDV=   749193442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193442 LenY=   749154192</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=  19503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.80132027e-01 -9.22508658e-01 1.23730160e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">53 53 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412888 -0.012297834 -0.011681774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009979502 0.012964556 0.008529787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015739434 -0.000780863 0.002716903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028252666 -0.003010618 0.010827535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042276897 0.040147177 -0.039903451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005123925 -0.002126776 -0.004038202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005609165 -0.006899677 -0.006659932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009077392 -0.001711582 0.002986298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014328079 -0.001536301 -0.009759532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003681740 -0.001301443 -0.000448274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027988440 -0.027082026 0.020897240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008990978 0.004863155 0.005574833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004625166 0.002632629 0.003651503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169382 -0.004554892 0.002907877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009864693 -0.006828552 -0.000707158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257389 0.011155114 0.009562784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004293624 -0.003273297 -0.004130676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265613 0.011734827 0.013093157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000895827 -0.002757082 -0.002507960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004673424 -0.001656341 -0.000101508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000513551 0.000007438 0.000401954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000961893 0.000535289 -0.000502270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312399 0.004128048 0.004759214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229981 -0.006207476 0.001736506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006365941 0.000645310 -0.002261023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122316 -0.003767142 -0.003331409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005007893 -0.001281642 -0.002006753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770513 -0.003160543 -0.002401818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003735452 0.001420543 0.002796148</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042276897</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011007793</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">-665.034834348857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034889915947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055567091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034888211360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001704587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890456146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002244786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890494099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890520195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890522124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890522264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890522274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034890522267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-665.034890522</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">6.379320960091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.732776472931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.331194161971e+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=194211752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137399 IEndB=      137399 NGot=   939524096 MDV=   749193442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193442 LenY=   749154192</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=  19503 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="197">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="197">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="197">-18.812652 -18.766528 -14.028944 -10.041292 -9.991048 -9.972975 -9.968801 -9.963151 -9.954888 -9.940002 -9.936115 -9.898437 -9.892588 -9.881731 -1.018896 -0.937683 -0.873492 -0.806442 -0.756231 -0.719268 -0.707777 -0.684441 -0.658116 -0.643990 -0.638033 -0.601580 -0.572263 -0.557996 -0.541419 -0.524820 -0.503609 -0.486140 -0.452771 -0.434332 -0.423100 -0.413619 -0.407826 -0.399675 -0.389033 -0.383635 -0.376537 -0.362984 -0.345894 -0.343150 -0.328181 -0.326175 -0.317631 -0.311852 -0.301662 -0.295979 -0.285455 -0.284842 -0.277016 -0.259373 -0.258906 -0.253296 -0.239942 -0.237449 -0.231693 -0.225242 -0.192530 -0.109492 -0.069237 -0.065751 -0.063609 -0.050229 -0.047787 0.010845 0.019307 0.026878 0.035462 0.037680 0.041592 0.046014 0.048201 0.049982 0.061869 0.075205 0.085406 0.101415 0.107339 0.118977 0.129810 0.140747 0.145921 0.148851 0.155903 0.163165 0.172433 0.177107 0.181239 0.190890 0.197383 0.198814 0.211657 0.221230 0.227184 0.235695 0.244117 0.266567 0.273619 0.278204 0.281469 0.293808 0.301464 0.309711 0.317058 0.326547 0.332401 0.337416 0.339290 0.350206 0.372351 0.379752 0.394674 0.396518 0.400536 0.404885 0.407388 0.420778 0.434688 0.443363 0.446804 0.451493 0.465089 0.467824 0.472450 0.481952 0.502187 0.504361 0.528991 0.539052 0.561223 0.568878 0.587091 0.604824 0.612854 0.622744 0.664832 0.680155 0.683311 0.739369 0.752978 0.774757 0.787705 0.797683 0.816360 0.823707 0.832654 0.861573 0.880559 0.892202 0.911468 0.935730 0.942740 0.960937 0.982235 0.989326 1.004747 1.018275 1.036540 1.055804 1.060992 1.084555 1.095989 1.109422 1.139470 1.152399 1.181330 1.223864 1.226347 1.239202 1.255716 1.321335 1.352804 1.363086 1.437865 1.455407 1.620855 1.731957 13.201038 14.075451 14.181809 22.266062 22.438838 22.537282 22.553693 22.555724 22.632895 22.646915 22.667237 22.686054 22.687015 22.786371 31.488375 41.459012 41.551100</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="197">29.115987 29.116592 22.045814 15.957146 15.956814 15.956791 15.956588 15.956286 15.955693 15.955640 15.953828 15.957394 15.958436 15.957555 2.507078 2.854027 1.803463 1.535578 1.432239 1.283767 1.328119 1.292749 0.615706 1.100133 0.978786 1.550153 1.471047 1.384181 1.603253 1.301072 1.318167 1.446718 1.382260 1.344638 1.604287 1.823165 1.326558 1.317519 1.117242 1.203343 1.107983 1.302138 2.037382 1.124912 1.063258 1.270079 1.197954 1.224667 1.283940 1.116476 1.005742 1.035956 2.280286 0.729258 0.685322 0.700484 0.673221 0.755402 2.334279 0.970406 1.341090 1.264668 1.312581 1.519936 1.327398 2.128116 1.595448 0.478172 0.775860 0.319715 0.470041 0.397777 0.352622 0.282549 0.364896 0.315628 0.987250 1.634766 1.098479 1.150901 1.075755 1.157550 1.354153 1.695268 1.307787 2.000839 1.273453 1.277843 1.400582 1.462982 0.949724 1.598276 1.082509 1.300432 1.148786 1.321973 1.500416 1.568699 1.632810 1.399742 1.285998 1.471033 1.290505 1.260131 1.508248 1.757040 1.312382 1.729208 1.508914 1.751076 1.439645 1.477255 1.750565 2.073020 2.459314 1.857431 2.115219 2.001714 1.710799 2.227028 1.870574 1.958285 2.050094 2.068421 1.983371 2.045476 1.895417 2.191946 2.072278 2.283093 2.119433 2.106884 3.175203 2.006085 2.304613 2.146922 2.770503 2.446627 2.312791 2.057016 2.389738 1.712618 1.600176 2.440680 1.719292 1.959750 2.095767 2.230111 2.603995 2.669961 2.541915 2.750305 2.740703 2.765643 2.906714 2.720440 2.552338 2.704515 2.811023 2.599338 2.760327 2.864451 2.685509 2.604907 2.576708 2.720180 2.687513 2.573675 2.595919 2.258558 2.519321 2.456416 2.573083 2.490023 2.778227 2.627246 3.627856 3.065041 4.623559 5.210161 2.870132 3.004700 3.012112 57.397078 57.397592 57.393761 57.372684 57.383923 57.400114 57.361175 57.382496 57.372321 57.370007 57.379417 80.070954 105.852159 105.840400</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.379320960091D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2744.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:28:07.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I O O N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.117955 0.125856 0.128762 -0.411889 -0.173507 -0.693911 -0.406544 -0.362686 0.920244 -0.335963 0.108023 -0.846398 -0.635569 -0.714293 0.885961 -0.076073 -0.671460 0.237778 0.206129 0.245866 0.222309 0.199374 0.219108 0.220268 0.214277 0.268381 0.383225 0.310846 0.313931</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="56">-9.97297 -9.96880 -9.96315 -9.95489 -9.94000 -9.93611 -9.89844 -9.89259 -9.88173 -1.01890 -0.93768 -0.87349 -0.80644 -0.75623 -0.71927 -0.70778 -0.68444 -0.65812 -0.64399 -0.63803 -0.60158 -0.57226 -0.55800 -0.54142 -0.52482 -0.50361 -0.48614 -0.45277 -0.43433 -0.42310 -0.41362 -0.40783 -0.39968 -0.38903 -0.38364 -0.37654 -0.36298 -0.34589 -0.34315 -0.32818 -0.32618 -0.31763 -0.31185 -0.30166 -0.29598 -0.28546 -0.28484 -0.27702 -0.25937 -0.25891 -0.25330 -0.23994 -0.23745 -0.23169 -0.22524 -0.19253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.10949 -0.06924 -0.06575 -0.06361 -0.05023 -0.04779 0.01085 0.01931 0.02688 0.03546 0.03768 0.04159 0.04601 0.04820 0.04998 0.06187 0.07521 0.08541 0.10141 0.10734 0.11898 0.12981 0.14075 0.14592 0.14885 0.15590 0.16317 0.17243 0.17711 0.18124 0.19089 0.19738 0.19881 0.21166 0.22123 0.22718 0.23570 0.24412 0.26657 0.27362 0.27820 0.28147 0.29381 0.30146 0.30971 0.31706 0.32655 0.33240 0.33742 0.33929 0.35021 0.37235 0.37975 0.39467 0.39652 0.40054 0.40488 0.40739 0.42078 0.43469 0.44336 0.44680 0.45149 0.46509 0.46782 0.47245 0.48195 0.50219 0.50436 0.52899 0.53905 0.56122 0.56888 0.58709 0.60482 0.61285 0.62274 0.66483 0.68016 0.68331 0.73937 0.75298 0.77476 0.78771 0.79768 0.81636 0.82371 0.83265 0.86157 0.88056 0.89220 0.91147 0.93573 0.94274 0.96094 0.98223 0.98933 1.00475 1.01828 1.03654 1.05580 1.06099 1.08455 1.09599 1.10942 1.13947 1.15240 1.18133 1.22386 1.22635 1.23920 1.25572 1.32133 1.35280 1.36309 1.43786 1.45541 1.62086 1.73196 13.20104 14.07545 14.18181 22.26606 22.43884 22.53728 22.55369 22.55572 22.63289 22.64692 22.66724 22.68605 22.68702 22.78637 31.48838 41.45901 41.55110</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="197">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="197">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="197">-18.81265 -18.76653 -14.02894 -10.04129 -9.99105 -9.97297 -9.96880 -9.96315 -9.95489 -9.94000 -9.93611 -9.89844 -9.89259 -9.88173 -1.01890 -0.93768 -0.87349 -0.80644 -0.75623 -0.71927 -0.70778 -0.68444 -0.65812 -0.64399 -0.63803 -0.60158 -0.57226 -0.55800 -0.54142 -0.52482 -0.50361 -0.48614 -0.45277 -0.43433 -0.42310 -0.41362 -0.40783 -0.39968 -0.38903 -0.38364 -0.37654 -0.36298 -0.34589 -0.34315 -0.32818 -0.32618 -0.31763 -0.31185 -0.30166 -0.29598 -0.28546 -0.28484 -0.27702 -0.25937 -0.25891 -0.25330 -0.23994 -0.23745 -0.23169 -0.22524 -0.19253 -0.10949 -0.06924 -0.06575 -0.06361 -0.05023 -0.04779 0.01085 0.01931 0.02688 0.03546 0.03768 0.04159 0.04601 0.04820 0.04998 0.06187 0.07521 0.08541 0.10141 0.10734 0.11898 0.12981 0.14075 0.14592 0.14885 0.15590 0.16317 0.17243 0.17711 0.18124 0.19089 0.19738 0.19881 0.21166 0.22123 0.22718 0.23570 0.24412 0.26657 0.27362 0.27820 0.28147 0.29381 0.30146 0.30971 0.31706 0.32655 0.33240 0.33742 0.33929 0.35021 0.37235 0.37975 0.39467 0.39652 0.40054 0.40488 0.40739 0.42078 0.43469 0.44336 0.44680 0.45149 0.46509 0.46782 0.47245 0.48195 0.50219 0.50436 0.52899 0.53905 0.56122 0.56888 0.58709 0.60482 0.61285 0.62274 0.66483 0.68016 0.68331 0.73937 0.75298 0.77476 0.78771 0.79768 0.81636 0.82371 0.83265 0.86157 0.88056 0.89220 0.91147 0.93573 0.94274 0.96094 0.98223 0.98933 1.00475 1.01828 1.03654 1.05580 1.06099 1.08455 1.09599 1.10942 1.13947 1.15240 1.18133 1.22386 1.22635 1.23920 1.25572 1.32133 1.35280 1.36309 1.43786 1.45541 1.62086 1.73196 13.20104 14.07545 14.18181 22.26606 22.43884 22.53728 22.55369 22.55572 22.63289 22.64692 22.66724 22.68605 22.68702 22.78637 31.48838 41.45901 41.55110</array>
                        <matrix cols="197"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="197">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="197">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="197">1.03907 0.97203 1.04593 0.90481 0.87961 0.80095 0.61560 0.57815 0.02728 0.02120 0.02181 1.03804 0.96746 0.94513 0.89446 0.98925 0.64411 0.60080 0.73533 0.02534 0.02353 0.03067 1.03767 0.96743 0.74077 1.06056 1.02888 0.35207 0.83755 0.79460 0.01166 0.02890 0.02696 1.13237 0.85936 0.95460 0.89054 1.05251 1.15856 1.23235 0.28064 0.38457 0.46435 1.13254 0.85913 0.97759 0.85388 1.23252 1.10421 1.03803 0.39226 0.29326 0.31982 1.15903 0.83134 0.81435 0.75864 0.97826 1.08222 1.09672 0.21506 0.36439 0.38462 1.17427 0.81391 0.72096 0.66488 0.85573 0.88145 0.91049 0.06348 0.15061 0.15116 1.17430 0.81418 0.72427 0.63525 0.89568 0.87862 0.88235 0.15339 0.08025 0.12371 1.17439 0.81392 0.75458 0.38522 0.90285 0.84081 0.83318 -0.12132 -0.23004 -0.17154 1.17429 0.81427 0.72263 0.62068 0.90230 0.86366 0.89090 0.14906 0.09025 0.10823 1.17470 0.81383 0.80614 0.25944 0.78572 0.85802 0.76842 0.07240 0.14245 0.17798 1.17448 0.81386 0.72874 0.80724 0.89494 0.82354 0.80737 0.25299 0.26639 0.22174 1.17447 0.81383 0.73193 0.76033 0.85366 0.82500 0.85500 0.20034 0.15377 0.21594 1.17426 0.81435 0.72427 0.69085 0.89871 0.91284 0.88956 0.19511 0.21943 0.17953 1.17438 0.81404 0.76680 0.26869 0.88224 0.84147 0.84812 -0.29693 -0.04748 -0.11899 1.17439 0.81400 0.76012 0.48729 0.89293 0.86629 0.86127 -0.12729 0.17296 0.19243 1.17445 0.81398 0.73206 0.75834 0.77596 0.89353 0.87420 0.13235 0.24683 0.21469 0.50264 0.25470 0.51082 0.28091 0.51071 0.25124 0.51457 0.26704 0.51393 0.28768 0.51061 0.27296 0.51115 0.27069 0.51071 0.27884 0.51216 0.21830 0.47236 0.14478 0.48591 0.20211 0.48631 0.19960</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I O O N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.093547 0.105889 0.112959 -0.409856 -0.203242 -0.684630 -0.386931 -0.362006 0.817963 -0.336256 0.140895 -0.791308 -0.584263 -0.698906 0.867646 -0.094393 -0.616407 0.242659 0.208270 0.238056 0.218388 0.198396 0.216429 0.218161 0.210457 0.269541 0.382862 0.311986 0.314093</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23735033e-01 -9.83680710e-01 -5.81551319e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3145 -2.5003 -0.1478</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5243</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.6426 -143.1280 -145.0229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9557 -0.6325 8.0207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6219 -4.8635 -6.7584 7.9557 -0.6325 8.0207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.7376 -37.2365 -52.0117 67.1339 -3.5201 -37.5512 60.2609 -20.7284 -17.6735 -19.8072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5044.9041 -2526.7700 -2070.2057 184.1686 43.1611 72.4111 -334.6535 131.3055 -342.5126 -1237.3643 -1212.0079 -716.4011 -118.5983 54.3627 28.6318</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-665.0348905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.18E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.85E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6405836,-3.61587,-5.0247136,5.9149053,-0.4702625,5.9632112</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12I3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.123735 -0.9836807 -0.0581551</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="-0.46142014"
                        y3="-2.11536303"
                        z3="-2.29278751">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030040 -0.000042231 -0.000055355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017381 -0.000019555 -0.000040806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033986 -0.000026948 -0.000058358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000148231 -0.000042525 0.000070801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000029434 0.000081046 -0.000007577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014886 0.000010445 0.000009887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031438 -0.000064050 0.000043592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000090055 -0.000004229 0.000058126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004327 0.000050845 0.000037601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032402 0.000016018 -0.000020485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000114848 -0.000080565 -0.000036196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000063836 0.000013539 0.000013570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037100 -0.000055427 -0.000051704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005047 -0.000001560 0.000013533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020692 0.000030186 0.000023020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006885 -0.000001632 -0.000013156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000052455 -0.000009119 -0.000005086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023451 0.000055353 0.000041369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000032871 -0.000005104 -0.000016374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006280 -0.000007030 -0.000022844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002280 0.000004440 0.000006247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012121 0.000000855 0.000012037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002066 0.000026398 0.000018621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015337 -0.000010766 0.000010845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015456 0.000007789 -0.000001019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011733 0.000011668 -0.000002907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010970 0.000051755 -0.000055922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014519 -0.000005666 0.000007766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013661 0.000016068 0.000020772</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="0.952089"
                        y3="2.52058809"
                        z3="1.75822013"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-4.73367307"
                        y3="0.59020797"
                        z3="1.25325261"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.48649724"
                        y3="1.32422627"
                        z3="-1.09365063"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.43021893"
                        y3="2.10412362"
                        z3="-1.82086462"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.31054008"
                        y3="-1.39380135"
                        z3="-0.96902493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53418866"
                        y3="-0.0210023"
                        z3="-0.53983614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.40972413"
                        y3="-0.62948584"
                        z3="0.59804933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05994833"
                        y3="0.14896651"
                        z3="-0.16601799"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96583401"
                        y3="-2.05047604"
                        z3="1.01168582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08800055"
                        y3="1.25491091"
                        z3="-1.18304973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.95613607"
                        y3="-0.66437894"
                        z3="-0.74135721"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.37072895"
                        y3="1.09893553"
                        z3="0.80578527"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85561105"
                        y3="-2.62138704"
                        z3="2.13679553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.34741689"
                        y3="-0.59089462"
                        z3="-0.39055944"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.72341126"
                        y3="1.20828228"
                        z3="1.18802142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.68757061"
                        y3="0.37361948"
                        z3="0.60818787"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.58475784"
                        y3="-0.75099731"
                        z3="-1.37523187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.40096983"
                        y3="0.03344702"
                        z3="1.48179042"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45391897"
                        y3="-0.65688487"
                        z3="0.23779084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91079781"
                        y3="-2.03420087"
                        z3="1.34861709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.00316906"
                        y3="-2.72402047"
                        z3="0.13164408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80678291"
                        y3="-1.98623736"
                        z3="3.04117206"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53786932"
                        y3="-3.64069036"
                        z3="2.42225264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9144118"
                        y3="-2.67313323"
                        z3="1.82004604"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0232004"
                        y3="1.94549358"
                        z3="1.93500537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.79276316"
                        y3="2.13338167"
                        z3="-1.5867587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.06268072"
                        y3="-2.06945626"
                        z3="-1.68857601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2863734"
                        y3="-1.29387104"
                        z3="-0.69570273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.8366100000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211495</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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12I3NO2)]</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="-0.46142"
                        y3="-2.11536"
                        z3="-2.29279"/>
                  <atom elementType="I"
                        id="a2"
                        x3="0.95209"
                        y3="2.52059"
                        z3="1.75822"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-4.73367"
                        y3="0.59021"
                        z3="1.25325"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.4865"
                        y3="1.32423"
                        z3="-1.09365"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.43022"
                        y3="2.10412"
                        z3="-1.82087"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.31054"
                        y3="-1.3938"
                        z3="-0.96903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53419"
                        y3="-0.0210"
                        z3="-0.53984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.40972"
                        y3="-0.62949"
                        z3="0.59805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05995"
                        y3="0.14897"
                        z3="-0.16602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96583"
                        y3="-2.05048"
                        z3="1.01169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0880"
                        y3="1.25491"
                        z3="-1.18305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.95614"
                        y3="-0.66438"
                        z3="-0.74136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.37073"
                        y3="1.09894"
                        z3="0.80579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85561"
                        y3="-2.62139"
                        z3="2.1368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.34742"
                        y3="-0.5909"
                        z3="-0.39056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.72341"
                        y3="1.20828"
                        z3="1.18802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.68757"
                        y3="0.37362"
                        z3="0.60819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.58476"
                        y3="-0.7510"
                        z3="-1.37523"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.40097"
                        y3="0.03345"
                        z3="1.48179"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45392"
                        y3="-0.65689"
                        z3="0.23779"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9108"
                        y3="-2.0342"
                        z3="1.34862"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.00317"
                        y3="-2.72402"
                        z3="0.13164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80678"
                        y3="-1.98624"
                        z3="3.04117"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53787"
                        y3="-3.64069"
                        z3="2.42225"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.91441"
                        y3="-2.67313"
                        z3="1.82005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0232"
                        y3="1.94549"
                        z3="1.93501"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.79276"
                        y3="2.13338"
                        z3="-1.58676"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.06268"
                        y3="-2.06946"
                        z3="-1.68858"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.28637"
                        y3="-1.29387"
                        z3="-0.6957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12I3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.8366100000001</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/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/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-18490.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=000211495-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">000211495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">126.9004000 126.9004000 126.9004000 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 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="29">5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000341 0.000087 0.047217 0.014569</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">-1.229594e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1098.6153183052</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">197</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">441</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">197</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-0.46142"
                                 y3="-2.115363"
                                 z3="-2.292788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="0.952089"
                                 y3="2.520588"
                                 z3="1.75822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="-4.733673"
                                 y3="0.590208"
                                 z3="1.253253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.486497"
                                 y3="1.324226"
                                 z3="-1.093651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.430219"
                                 y3="2.104124"
                                 z3="-1.820865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.31054"
                                 y3="-1.393801"
                                 z3="-0.969025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.534189"
                                 y3="-0.021002"
                                 z3="-0.539836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.409724"
                                 y3="-0.629486"
                                 z3="0.598049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.059948"
                                 y3="0.148967"
                                 z3="-0.166018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.965834"
                                 y3="-2.050476"
                                 z3="1.011686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.088001"
                                 y3="1.254911"
                                 z3="-1.18305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.956136"
                                 y3="-0.664379"
                                 z3="-0.741357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.370729"
                                 y3="1.098936"
                                 z3="0.805785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.855611"
                                 y3="-2.621387"
                                 z3="2.136796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.347417"
                                 y3="-0.590895"
                                 z3="-0.390559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.723411"
                                 y3="1.208282"
                                 z3="1.188021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.687571"
                                 y3="0.373619"
                                 z3="0.608188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.584758"
                                 y3="-0.750997"
                                 z3="-1.375232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.40097"
                                 y3="0.033447"
                                 z3="1.48179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.453919"
                                 y3="-0.656885"
                                 z3="0.237791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.910798"
                                 y3="-2.034201"
                                 z3="1.348617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.003169"
                                 y3="-2.72402"
                                 z3="0.131644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.806783"
                                 y3="-1.986237"
                                 z3="3.041172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.537869"
                                 y3="-3.64069"
                                 z3="2.422253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.914412"
                                 y3="-2.673133"
                                 z3="1.820046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0232"
                                 y3="1.945494"
                                 z3="1.935005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.792763"
                                 y3="2.133382"
                                 z3="-1.586759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.062681"
                                 y3="-2.069456"
                                 z3="-1.688576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.286373"
                                 y3="-1.293871"
                                 z3="-0.695703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12I3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.8366100000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.316701 0.000000 6.176299 6.025716 0.000000 5.371662 3.998459 8.580089 0.000000 4.648127 3.634818 7.052355 2.316325 0.000000 3.223428 6.397680 3.301533 7.321401 5.952807 0.000000 3.382550 3.475569 6.547888 2.434719 2.483547 5.053729 0.000000 4.336846 3.659735 7.276336 2.799693 3.779312 5.980077 1.559358 0.000000 3.149947 3.181697 5.018747 3.739382 2.904961 3.792775 1.530365 2.590605 0.000000 4.100649 4.741268 7.205204 4.258342 5.056771 5.674025 2.590811 1.545104 3.139576 0.000000 4.369189 3.397544 7.274107 1.403064 1.249259 6.017119 1.532444 2.612809 2.523978 3.969556 0.000000 2.181063 4.475849 4.452218 4.880128 3.811120 2.475299 2.579974 3.622739 1.423016 3.678632 3.625677 0.000000 4.465546 2.162886 4.415236 4.305439 3.339627 4.243369 2.587213 3.280475 1.425596 3.926922 3.166251 2.417774 0.000000 5.556975 5.496055 8.288077 5.138255 6.326553 7.012454 3.958853 2.556213 4.559994 1.543864 5.161036 5.161692 5.101143 0.000000 3.082120 5.018498 3.129112 6.180338 4.855866 1.380901 3.926057 4.858933 2.528482 4.764536 4.869084 1.436705 2.862527 6.130410 0.000000 4.975467 3.034069 3.073751 5.688815 4.449866 3.733987 3.886977 4.561608 2.477083 4.925558 4.488988 2.796081 1.409897 6.044335 2.473527 0.000000 4.423397 4.379403 2.156282 6.474490 5.084402 2.449380 4.392829 5.195069 2.863341 5.262435 5.176031 2.428287 2.435752 6.483330 1.429506 1.400883 0.000000 2.624928 4.574064 6.973545 2.828860 2.893819 4.954003 1.110557 2.142235 2.144103 2.744311 2.076982 2.620199 3.464537 4.177052 4.056749 4.620933 4.842676 0.000000 5.201740 2.891633 7.159982 3.078535 4.017162 6.376902 2.200283 1.104787 2.865135 2.180155 2.948100 4.086503 3.045417 2.771980 5.142244 4.298495 5.174181 3.073130 0.000000 4.884759 4.320555 8.344044 2.387174 3.994571 6.910670 2.166660 1.104934 3.511623 2.180689 2.745812 4.517452 4.246582 2.797045 5.835639 5.584490 6.238352 2.470721 1.769970 0.000000 3.892223 4.573356 6.225486 4.886505 5.238430 4.858114 2.829813 2.187088 2.790034 1.107650 4.314325 3.119270 3.428342 2.179062 3.965329 4.180735 4.392504 3.085480 2.552159 3.098128 0.000000 3.510347 5.590745 7.591255 4.482176 5.239421 5.587169 2.824382 2.184009 3.481202 1.108841 4.191361 3.709682 4.550258 2.181244 4.873450 5.519631 5.641410 2.517650 3.095927 2.527645 1.774866 0.000000 6.256912 5.039576 8.166590 5.340219 6.501183 7.338549 4.278465 2.822637 4.731835 2.197757 5.372685 5.496762 4.961031 1.106208 6.347404 5.844808 6.455715 4.745923 2.583695 3.169370 2.542007 3.107326 0.000000 5.792579 6.396639 8.493667 6.157261 7.227297 7.124126 4.783669 3.522995 5.215433 2.201296 6.096515 5.574489 5.791111 1.105181 6.409304 6.572242 6.834525 4.866173 3.795062 3.809739 2.526037 2.524496 1.786782 0.000000 6.031121 5.979458 9.260671 4.965040 6.499972 7.849557 4.274144 2.816710 5.173547 2.199569 5.271043 5.858167 5.798247 1.106376 6.959382 6.873855 7.371396 4.396782 3.119375 2.604005 3.106795 2.550714 1.786006 1.787090 0.000000 6.066626 3.035512 3.106163 6.317871 5.104687 4.608853 4.758882 5.297999 3.461403 5.721249 5.205876 3.887541 2.173122 6.685800 3.456390 1.091485 2.161625 5.589821 4.840930 6.296963 4.978973 6.424027 6.325413 7.228154 7.523308 0.000000 6.053791 4.405479 9.118507 0.995835 2.374295 7.954843 3.292199 3.784128 4.459856 5.253023 1.959823 5.576219 4.912129 6.111542 6.823078 6.243668 7.064651 3.638636 3.970240 3.351028 5.855843 5.454348 6.273848 7.140507 5.892682 6.801731 0.000000 2.670906 7.004804 4.303532 7.400186 6.133712 1.017692 5.162071 6.103227 4.121941 5.707691 6.151138 2.703516 4.848417 7.068542 2.093464 4.562019 3.374085 4.840992 6.657695 6.940628 5.001432 5.422591 7.538438 7.122770 7.832923 5.507330 8.041848 0.000000 4.225612 6.929164 2.747410 8.211596 6.744760 1.018303 5.960154 6.852220 4.610082 6.525161 6.882328 3.389517 4.828277 7.797005 2.084907 4.046969 2.652701 5.935204 7.157081 7.822358 5.633642 6.502935 8.047140 7.861265 8.688166 4.747216 8.821138 1.756346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12I3NO2</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="-0.492022"
                                 y3="3.279333"
                                 z3="-0.354994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-1.449743"
                                 y3="-2.96018"
                                 z3="-0.127046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="4.151279"
                                 y3="-0.758683"
                                 z3="0.174956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.298187"
                                 y3="-0.39848"
                                 z3="-1.272356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.351779"
                                 y3="-0.3846"
                                 z3="-2.528008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.489077"
                                 y3="2.081144"
                                 z3="-0.094463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.281074"
                                 y3="0.414124"
                                 z3="-0.177466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.007488"
                                 y3="0.089604"
                                 z3="1.163655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.77416"
                                 y3="0.148895"
                                 z3="-0.147818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.503932"
                                 y3="0.943411"
                                 z3="2.348894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.920073"
                                 y3="-0.189509"
                                 z3="-1.432732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.172643"
                                 y3="1.211147"
                                 z3="-0.160409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.238291"
                                 y3="-1.169507"
                                 z3="-0.06423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.246369"
                                 y3="0.597314"
                                 z3="3.657526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.59532"
                                 y3="1.028616"
                                 z3="-0.077973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.149527"
                                 y3="-1.402321"
                                 z3="0.022759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.044441"
                                 y3="-0.324548"
                                 z3="0.025575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.425209"
                                 y3="1.50375"
                                 z3="-0.336449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.898419"
                                 y3="-0.982607"
                                 z3="1.406603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.087186"
                                 y3="0.26743"
                                 z3="1.010327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.41618"
                                 y3="0.789791"
                                 z3="2.490619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.640829"
                                 y3="2.019355"
                                 z3="2.118388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.094777"
                                 y3="-0.464017"
                                 z3="3.93009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.887178"
                                 y3="1.216921"
                                 z3="4.499247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3351"
                                 y3="0.764891"
                                 z3="3.554322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.530337"
                                 y3="-2.423291"
                                 z3="0.085561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.669072"
                                 y3="-0.723591"
                                 z3="-2.137478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.162555"
                                 y3="3.041124"
                                 z3="-0.181173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.489771"
                                 y3="1.898639"
                                 z3="-0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12I3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.8366100000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12I3NO2/c1-2-3-5(11(16)17)8-6(12)4-7(13)10(15)9(8)14/h4-5,16H,2-3,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,8,16,7,13,17,9,12,15,11,2,3,1,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:29IIIOO1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s5s7;s1s9;s2s9;s10;s6s12;s13;s3s15s16;s7;s8;s8;s10;s10;s14;s14;s14;s16;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1570732 0.1223577 0.0791938</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= 7626 NPrTT= 37204 LenC2= 7180 LenP2D= 23701.</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= 197 RedAO= T EigKep= 4.00D-04 NBF= 197</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.719929200839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.765291985817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045362784978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.755487855405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009804130412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.515640746353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239847109053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.019624044893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503983298541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.028440395243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008816350349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.033628186813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005187791570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034855997753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001227810940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034895193773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039196020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034900365733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005171960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901588373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001222640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901694836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901716716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901718948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901719143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901719158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.034901719145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-665.034901719</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">6.379321960008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.732776613285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.331194197260e+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=194212072.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137719 IEndB=      137719 NGot=   939524096 MDV=   749193122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193122 LenY=   749153872</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=  19503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523605 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=194083208.</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= 19503 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.22D-15 1.11D-09 XBig12= 4.95D+02 9.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.22D-15 1.11D-09 XBig12= 1.08D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.22D-15 1.11D-09 XBig12= 4.03D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.22D-15 1.11D-09 XBig12= 2.35D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.22D-15 1.11D-09 XBig12= 4.93D-08 2.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.22D-15 1.11D-09 XBig12= 9.44D-12 3.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.22D-15 1.11D-09 XBig12= 1.58D-15 4.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 433 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 211.42 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">271.987 6.132 247.212 3.400 -2.241 115.071</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">470.277 21.203 472.217 4.185 -8.924 172.868</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">PT2227.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:37:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.81265 -18.76653 -14.02895 -10.04130 -9.99104 -9.97295 -9.96880 -9.96316 -9.95489 -9.94001 -9.93611 -9.89844 -9.89259 -9.88173 -1.01889 -0.93768 -0.87350 -0.80644 -0.75623 -0.71927 -0.70778 -0.68444 -0.65811 -0.64399 -0.63804 -0.60158 -0.57226 -0.55800 -0.54142 -0.52482 -0.50361 -0.48614 -0.45277 -0.43433 -0.42310 -0.41362 -0.40783 -0.39967 -0.38903 -0.38364 -0.37654 -0.36298 -0.34589 -0.34315 -0.32818 -0.32617 -0.31763 -0.31185 -0.30166 -0.29598 -0.28545 -0.28484 -0.27701 -0.25937 -0.25890 -0.25329 -0.23995 -0.23745 -0.23169 -0.22524 -0.19253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.10948 -0.06923 -0.06576 -0.06361 -0.05023 -0.04779 0.01083 0.01931 0.02688 0.03547 0.03767 0.04157 0.04601 0.04819 0.04998 0.06187 0.07521 0.08540 0.10142 0.10734 0.11898 0.12981 0.14075 0.14592 0.14886 0.15590 0.16315 0.17243 0.17711 0.18124 0.19089 0.19738 0.19884 0.21164 0.22121 0.22717 0.23570 0.24412 0.26660 0.27361 0.27820 0.28146 0.29381 0.30146 0.30971 0.31706 0.32655 0.33240 0.33743 0.33931 0.35021 0.37234 0.37976 0.39467 0.39652 0.40055 0.40488 0.40739 0.42081 0.43468 0.44337 0.44680 0.45150 0.46513 0.46784 0.47247 0.48195 0.50220 0.50435 0.52900 0.53906 0.56123 0.56888 0.58710 0.60482 0.61285 0.62274 0.66482 0.68015 0.68329 0.73938 0.75297 0.77475 0.78774 0.79769 0.81635 0.82370 0.83262 0.86156 0.88054 0.89220 0.91146 0.93573 0.94273 0.96092 0.98227 0.98933 1.00476 1.01832 1.03654 1.05582 1.06100 1.08456 1.09599 1.10942 1.13948 1.15242 1.18132 1.22384 1.22638 1.23923 1.25570 1.32132 1.35278 1.36311 1.43785 1.45541 1.62085 1.73197 13.20108 14.07543 14.18180 22.26607 22.43884 22.53728 22.55370 22.55573 22.63290 22.64692 22.66724 22.68605 22.68702 22.78637 31.48837 41.45901 41.55110</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I O O N C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.093271 0.105862 0.112917 -0.409826 -0.203239 -0.684610 -0.386841 -0.362139 0.817742 -0.336225 0.140801 -0.790990 -0.584095 -0.698888 0.867510 -0.094531 -0.616144 0.242648 0.208337 0.238099 0.218390 0.198395 0.216424 0.218160 0.210460 0.269560 0.382866 0.311996 0.314090</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">I I I O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.093271 0.105862 0.112917 -0.026960 -0.203239 -0.058523 -0.144193 0.084296 0.817742 0.080560 0.140801 -0.790990 -0.584095 -0.053844 0.867510 0.175028 -0.616144</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25153411e-01 7.98594708e-01 5.77296837e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71986922e+02 6.13188497e+00 2.47212476e+02 3.39950514e+00 -2.24137436e+00 1.15070995e+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">-4.8943 -2.0244 -0.0004 -0.0003 0.0000 4.7255 24.5515 36.9260 54.6543</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">24.4308 36.9207 54.6380 59.1767 67.2704 68.5208 88.7763 95.5971 99.0580 111.8525 135.8965 157.8850 180.3203 201.5118 228.8782 269.0649 277.7101 301.6851 318.4545 321.1293 346.2667 373.2697 434.0784 454.4036 485.4662 497.4926 542.7013 547.7565 588.1524 606.1333 639.3731 665.2481 693.3480 727.1813 766.7860 770.2650 863.6230 880.6439 882.1951 901.1668 964.4179 996.4119 1033.3929 1051.4945 1056.2057 1074.1517 1109.2257 1120.9323 1208.1629 1228.3396 1256.6632 1278.4036 1282.2072 1295.0935 1303.2330 1310.2883 1346.9971 1353.1747 1375.9333 1391.0333 1442.6946 1467.7857 1475.0440 1477.1519 1487.6118 1519.7213 1566.3904 1629.6504 1648.4922 2962.0502 2972.7310 2974.4685 3013.7202 3020.0830 3066.1135 3075.0514 3080.0247 3182.4386 3512.9479 3515.2599 3656.1035</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.3230 3.5463 4.5740 7.0266 5.3218 2.0257 45.2374 9.3474 11.7277 10.7030 6.8437 102.7816 3.1111 4.6684 1.1477 7.0571 5.2053 4.9367 4.9708 4.4878 5.7807 6.0262 1.0931 3.4637 1.3219 3.5330 2.7951 4.0148 3.4851 8.9784 1.6939 5.0920 4.7507 1.8138 1.8590 8.4764 4.0687 1.7085 1.3991 1.7833 3.1154 10.3488 2.5622 2.2240 1.9873 1.7979 2.4902 2.1254 2.0559 1.4522 1.3062 1.3760 2.5283 1.4846 1.5771 1.3756 3.5019 1.5574 3.6052 1.2193 4.6524 1.0742 1.0635 1.0419 1.0846 7.4912 4.6390 1.3378 9.3209 1.0783 1.0532 1.0426 1.0597 1.1002 1.1009 1.0992 1.1025 1.0930 1.0639 1.0457 1.1035</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0026 0.0028 0.0080 0.0145 0.0142 0.0056 0.2101 0.0503 0.0678 0.0789 0.0745 1.5095 0.0596 0.1117 0.0354 0.3010 0.2365 0.2647 0.2970 0.2727 0.4084 0.4947 0.1214 0.4214 0.1836 0.5152 0.4850 0.7097 0.7103 1.9435 0.4080 1.3277 1.3456 0.5651 0.6440 2.9631 1.7879 0.7807 0.6416 0.8532 1.7072 6.0536 1.6121 1.4488 1.3062 1.2222 1.8052 1.5734 1.7681 1.2910 1.2153 1.3250 2.4490 1.4671 1.5782 1.3915 3.7436 1.6801 4.0214 1.3901 5.7053 1.3635 1.3633 1.3394 1.4142 10.1936 6.7062 2.0932 14.9238 5.5739 5.4835 5.4347 5.6707 5.9123 6.0977 6.1241 6.1620 6.5224 7.7354 7.6133 8.6911</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1842 0.1144 0.1052 1.0761 0.9076 0.2346 0.0275 0.4017 1.0128 0.9653 0.5097 0.0139 0.4143 0.1280 0.0388 3.2004 3.8955 6.3422 3.0223 0.7530 5.2104 6.2595 12.1740 11.5599 226.1868 20.0144 20.7603 7.2132 42.4047 37.7415 44.4909 24.0846 88.5340 2.6614 15.0126 21.1742 8.1057 4.0640 9.4035 8.2972 85.4041 19.5946 25.0027 255.1909 34.1107 12.5754 22.1023 16.3234 9.1681 4.9810 9.8782 7.7180 3.1448 31.6600 23.1220 7.8495 18.0341 2.4402 7.8761 12.0800 165.5544 1.0518 5.8897 11.8329 16.5033 29.0436 0.3267 264.3025 206.5400 20.2892 41.0480 20.9102 18.7770 7.7908 17.7378 40.1309 52.7381 0.0354 34.0776 57.5510 62.8369</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">53 53 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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