<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</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="0.8774"
                        y3="-3.82746"
                        z3="-0.12518"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.05866"
                        y3="-1.55895"
                        z3="1.63483"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.97831"
                        y3="1.67539"
                        z3="-0.22749"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.37839"
                        y3="-1.04106"
                        z3="0.26398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.97505"
                        y3="-0.37384"
                        z3="0.10216"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51503"
                        y3="-0.08024"
                        z3="-0.04577"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.56419"
                        y3="-2.28798"
                        z3="-0.59528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.50243"
                        y3="0.33236"
                        z3="1.19717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70299"
                        y3="-0.43324"
                        z3="-1.09604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77703"
                        y3="-0.24528"
                        z3="0.54762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.35383"
                        y3="0.99069"
                        z3="-0.93822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7412"
                        y3="0.96982"
                        z3="1.10282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.94552"
                        y3="0.19716"
                        z3="-1.2038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.84353"
                        y3="0.6185"
                        z3="0.28823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.41072"
                        y3="1.86376"
                        z3="-1.21065"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44541"
                        y3="0.89092"
                        z3="-0.10056"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65455"
                        y3="1.68196"
                        z3="-0.59808"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.45751"
                        y3="-1.3519"
                        z3="1.34795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46606"
                        y3="-2.08148"
                        z3="-1.67099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.55286"
                        y3="-2.74878"
                        z3="-0.42795"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.94473"
                        y3="0.38597"
                        z3="2.13283"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.31128"
                        y3="-0.98006"
                        z3="-1.95441"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.38954"
                        y3="1.15296"
                        z3="-1.42401"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15194"
                        y3="1.51543"
                        z3="1.95205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.51598"
                        y3="0.14354"
                        z3="-2.13079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8090"
                        y3="0.46324"
                        z3="0.77086"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.26191"
                        y3="2.69154"
                        z3="-1.90388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47603"
                        y3="2.36552"
                        z3="-0.80979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C14H11Cl2I"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.9602699999998</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/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/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-14443.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=000271791.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000271791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">127 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">126.9004000 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">5 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 10 16 5 6 7 18 8 9 10 11 19 20 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.1608 1.7283 1.7266 1.5176 1.5202 1.5257 1.1304 1.4057 1.4033 1.4043 1.4033 1.0997 1.1035 1.3964 1.0906 1.3975 1.0905 1.3967 1.3977 1.0919 1.3965 1.0898 1.3958 1.0898 1.3972 1.0905 1.3984 1.0899 1.0894</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 4 4 19 5 5 12 5 5 13 2 2 6 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 3 3 12 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 7 18 7 18 18 8 9 9 10 11 11 4 19 20 19 20 20 12 21 21 13 22 22 6 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 12 13 13 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">111.5425 114.0717 106.5918 108.1044 108.4719 107.8666 118.1911 122.3479 119.4598 120.7671 121.7368 117.4931 112.2413 106.6816 105.4985 112.7414 111.4064 107.8581 120.6345 120.0779 119.2876 120.5294 120.4643 119.004 120.1048 117.5462 122.3479 120.9174 119.8547 119.2265 118.6712 120.6826 120.6459 118.796 120.5858 120.6174 119.0281 120.3841 120.5878 120.3989 119.6799 119.9211 119.0358 119.0558 121.9084 119.8108 119.9238 120.2653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 2 2 6 6 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">8 9 8 9 8 9 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 2 14 2 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 3 13 3 13 3 12 3 12 15 28 15 28 14 28 14 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">86.3804 -93.2221 -150.7819 29.6157 -31.8526 148.545 -152.722 27.9317 81.0915 -98.2548 -35.622 145.0317 60.7507 -59.7585 178.8107 -174.5573 64.9335 -56.4973 -57.4524 -177.9616 60.6076 -179.7596 0.3176 -0.1453 179.9318 179.9009 -0.6609 0.3033 179.7416 -0.4895 179.9066 178.8838 -0.7201 179.9929 -0.4376 0.6261 -179.8044 -0.0341 -179.8466 179.8893 0.0768 -0.2766 179.4088 -179.723 -0.0375 -179.2661 0.6975 0.3474 -179.689 -0.1744 179.7316 -179.7466 0.1594 -179.9861 0.0604 -0.1735 179.873 -179.8595 0.094 0.4552 -179.5913 0.1342 -179.9055 -179.8293 0.131 -0.2181 179.8217 179.8761 -0.0841</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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8646 NPrTT= 42278 LenC2= 7775 LenP2D= 25245.</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= 209 RedAO= T EigKep= 6.47D-04 NBF= 209</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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 7 out of a maximum of 156</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="78">0.00198 0.00539 0.00602 0.01432 0.01486 0.02041 0.02067 0.02075 0.02084 0.02090 0.02105 0.02114 0.02115 0.02119 0.02122 0.02131 0.02135 0.02137 0.02138 0.02142 0.02496 0.04358 0.05137 0.05530 0.05792 0.06648 0.12166 0.15524 0.15899 0.15999 0.16000 0.16000 0.16002 0.16002 0.16036 0.16069 0.16376 0.17443 0.17652 0.19776 0.21945 0.22016 0.22077 0.22676 0.23510 0.24007 0.24575 0.25001 0.25496 0.25821 0.27801 0.30061 0.30802 0.31203 0.32242 0.32976 0.33371 0.34133 0.34613 0.34747 0.34784 0.34826 0.34839 0.34882 0.34979 0.35331 0.41642 0.41720 0.42050 0.42243 0.44893 0.45568 0.45643 0.45870 0.46097 0.46128 0.46424 0.49038</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.38261109D-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">0.00281558 0.00000309 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">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 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="146">4.19876 3.47192 3.44798 2.89103 2.91683 2.91856 2.09071 2.68051 2.67672 2.67781 2.68491 2.08012 2.07759 2.66696 2.07205 2.67128 2.06914 2.65990 2.66617 2.06913 2.66129 2.06659 2.65819 2.06674 2.66986 2.06660 2.67039 2.06920 2.06911 1.96184 2.02056 1.88464 1.85470 1.87046 1.86415 2.06823 2.14997 2.06467 2.12823 2.12097 2.03333 1.97467 1.83617 1.80964 1.98034 1.93543 1.91774 2.11999 2.08658 2.07662 2.11576 2.10340 2.06376 2.09221 2.04222 2.14875 2.12295 2.06965 2.09035 2.06924 2.11015 2.10378 2.07305 2.10743 2.10268 2.07533 2.09626 2.11159 2.09637 2.09060 2.09620 2.07942 2.08011 2.12364 2.08961 2.08765 2.10592 1.43140 -1.68268 -2.71593 0.45318 -0.62813 2.54098 -2.60333 0.57871 1.45280 -1.64834 -0.53544 2.64660 1.11131 -0.97899 3.13604 -2.98019 1.21270 -0.95545 -0.98763 -3.07793 1.03710 -3.11224 0.03100 0.00320 -3.13674 3.11382 -0.05273 -0.00031 3.11632 0.02836 -3.11224 3.13142 -0.00918 3.10660 -0.05788 0.00336 3.12207 -0.00126 -3.13737 3.13869 0.00258 -0.00442 3.13006 -3.12160 0.01288 -3.13139 0.00964 0.00923 -3.13292 0.00215 3.13673 -3.11629 0.01829 -3.13915 -0.00369 -0.00302 3.13244 -3.14125 0.00648 0.00744 -3.12802 -0.00320 -3.14117 3.13895 0.00098 -0.00226 3.13567 -3.13682 0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00007 -0.00002 0.00005 0.00001 0.00005 0.00006 -0.00004 0.00004 0.00003 0.00010 -0.00008 -0.00002 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00006 0.00004 0.00002 0.00004 -0.00005 0.00004 0.00006 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00007 -0.00006 0.00003 -0.00010 0.00007 0.00007 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00006 0.00005 -0.00012 0.00002 -0.00006 0.00005 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00007 -0.00006 -0.00001 -0.00005 0.00002 0.00003 0.00004 0.00005 -0.00009 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">-0.00018 -0.00028 -0.00028 0.00001 -0.00006 -0.00005 0.00008 0.00000 -0.00006 0.00002 0.00003 0.00006 0.00002 0.00002 0.00000 0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00012 -0.00005 0.00002 0.00002 0.00006 0.00010 0.00002 -0.00010 0.00008 0.00003 -0.00004 0.00002 0.00012 0.00014 -0.00008 0.00001 -0.00010 -0.00010 -0.00005 0.00000 0.00005 -0.00004 -0.00007 0.00012 0.00004 0.00000 -0.00004 -0.00002 0.00009 -0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00005 0.00005 0.00003 -0.00007 -0.00008 0.00004 0.00002 0.00001 -0.00009 0.00015 0.00005 0.00000 -0.00010 0.00094 0.00066 0.00086 0.00076 0.00047 0.00067 0.00088 0.00060 0.00080 -0.00002 -0.00007 -0.00001 -0.00006 0.00006 0.00011 0.00005 0.00010 -0.00002 -0.00017 0.00008 -0.00007 0.00019 0.00022 0.00009 0.00013 -0.00005 0.00000 0.00001 0.00005 -0.00004 -0.00005 -0.00008 -0.00009 -0.00013 -0.00006 0.00001 0.00009 -0.00005 -0.00003 -0.00009 -0.00007 0.00006 0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00053 0.00003 0.00012 0.00017 0.00009 0.00004 -0.00016 0.00011 0.00002 0.00007 -0.00012 -0.00006 -0.00004 -0.00017 0.00002 -0.00001 -0.00009 0.00001 0.00000 0.00009 0.00011 0.00010 -0.00004 0.00009 -0.00011 0.00010 0.00014 0.00001 0.00000 -0.00045 0.00047 0.00010 -0.00034 0.00024 0.00000 -0.00024 0.00040 -0.00018 0.00024 -0.00046 0.00021 0.00039 0.00005 -0.00010 -0.00020 -0.00011 -0.00002 0.00007 0.00003 -0.00010 0.00005 0.00017 -0.00022 0.00009 0.00021 -0.00030 0.00002 -0.00032 0.00030 0.00015 -0.00001 -0.00014 0.00016 -0.00006 -0.00010 0.00016 -0.00022 0.00005 -0.00016 0.00006 0.00010 0.00010 0.00017 -0.00026 0.00005 -0.00012 0.00007 -0.00313 -0.00264 -0.00360 -0.00311 -0.00323 -0.00274 0.00252 0.00267 0.00248 0.00263 0.00254 0.00269 0.00113 0.00092 0.00118 0.00060 0.00038 0.00064 0.00071 0.00050 0.00076 0.00009 0.00021 -0.00037 -0.00024 -0.00027 -0.00027 0.00022 0.00022 0.00077 0.00031 0.00061 0.00015 -0.00065 -0.00038 -0.00051 -0.00023 0.00027 0.00008 0.00014 -0.00005 0.00003 0.00011 0.00002 0.00010 -0.00018 -0.00037 0.00026 0.00008 0.00046 0.00035 0.00019 0.00008 -0.00020 -0.00001 -0.00001 0.00018 0.00005 -0.00014 -0.00003 -0.00022 -0.00032 -0.00018 -0.00014 0.00001 -0.00003 -0.00017 0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00035 -0.00025 -0.00016 0.00018 0.00003 -0.00001 -0.00008 0.00011 -0.00003 0.00009 -0.00008 0.00000 -0.00002 -0.00016 0.00002 0.00001 -0.00007 0.00006 -0.00001 0.00007 0.00014 0.00009 0.00000 0.00008 -0.00010 0.00008 0.00012 0.00001 0.00000 -0.00057 0.00041 0.00012 -0.00032 0.00030 0.00010 -0.00022 0.00030 -0.00010 0.00027 -0.00051 0.00024 0.00051 0.00019 -0.00018 -0.00019 -0.00021 -0.00012 0.00003 0.00003 -0.00005 0.00001 0.00010 -0.00010 0.00013 0.00021 -0.00034 0.00001 -0.00023 0.00023 0.00017 -0.00002 -0.00015 0.00018 -0.00008 -0.00010 0.00019 -0.00019 0.00001 -0.00013 0.00006 0.00007 0.00011 0.00018 -0.00029 0.00004 -0.00007 0.00003 -0.00308 -0.00261 -0.00367 -0.00320 -0.00319 -0.00272 0.00253 0.00258 0.00263 0.00268 0.00254 0.00258 0.00207 0.00158 0.00203 0.00136 0.00086 0.00132 0.00159 0.00110 0.00155 0.00007 0.00014 -0.00038 -0.00031 -0.00021 -0.00016 0.00027 0.00032 0.00075 0.00014 0.00068 0.00008 -0.00047 -0.00015 -0.00042 -0.00011 0.00022 0.00008 0.00015 0.00000 -0.00001 0.00006 -0.00006 0.00001 -0.00032 -0.00042 0.00027 0.00016 0.00042 0.00032 0.00010 0.00001 -0.00014 0.00005 0.00001 0.00020 0.00004 -0.00016 -0.00004 -0.00023 -0.00029 -0.00014 -0.00018 -0.00003 -0.00005 -0.00020 0.00005 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">4.19910 3.47167 3.44782 2.89121 2.91686 2.91855 2.09062 2.68062 2.67669 2.67790 2.68482 2.08012 2.07756 2.66681 2.07207 2.67129 2.06907 2.65995 2.66616 2.06920 2.66143 2.06668 2.65819 2.06681 2.66977 2.06668 2.67052 2.06921 2.06911 1.96127 2.02097 1.88475 1.85438 1.87076 1.86425 2.06801 2.15027 2.06458 2.12850 2.12046 2.03356 1.97519 1.83636 1.80946 1.98016 1.93522 1.91762 2.12002 2.08661 2.07656 2.11577 2.10350 2.06366 2.09234 2.04243 2.14841 2.12296 2.06942 2.09059 2.06941 2.11013 2.10364 2.07323 2.10735 2.10258 2.07552 2.09607 2.11160 2.09624 2.09066 2.09626 2.07953 2.08029 2.12335 2.08965 2.08758 2.10595 1.42832 -1.68529 -2.71960 0.44998 -0.63132 2.53826 -2.60080 0.58129 1.45543 -1.64566 -0.53290 2.64919 1.11338 -0.97741 3.13808 -2.97884 1.21356 -0.95414 -0.98604 -3.07683 1.03866 -3.11217 0.03114 0.00282 -3.13705 3.11361 -0.05289 -0.00004 3.11664 0.02910 -3.11210 3.13211 -0.00910 3.10613 -0.05803 0.00294 3.12196 -0.00104 -3.13729 3.13884 0.00259 -0.00443 3.13013 -3.12166 0.01289 -3.13171 0.00922 0.00950 -3.13276 0.00256 3.13705 -3.11619 0.01830 -3.13929 -0.00363 -0.00301 3.13264 -3.14121 0.00632 0.00740 -3.12825 -0.00349 -3.14131 3.13877 0.00096 -0.00231 3.13547 -3.13677 0.00100</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">0.000116 0.000034 0.008434 0.002816</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">-5.409981e-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 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 10 16 5 6 7 18 8 9 10 11 19 20 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.2219 1.8373 1.8246 1.5299 1.5435 1.5444 1.1064 1.4185 1.4165 1.417 1.4208 1.1008 1.0994 1.4113 1.0965 1.4136 1.0949 1.4076 1.4109 1.0949 1.4083 1.0936 1.4067 1.0937 1.4128 1.0936 1.4131 1.095 1.0949</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 =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 4 4 19 5 5 12 5 5 13 2 2 6 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 3 3 12 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 7 18 7 18 18 8 9 9 10 11 11 4 19 20 19 20 20 12 21 21 13 22 22 6 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 12 13 13 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.4053 115.7694 107.9817 106.2665 107.1692 106.8081 118.5007 123.1841 118.297 121.9385 121.5226 116.501 113.1404 105.2047 103.6847 113.4652 110.892 109.8783 121.4665 119.5521 118.9813 121.2242 120.5162 118.2447 119.8751 117.0107 123.1142 121.6362 118.5824 119.7684 118.5587 120.9027 120.5379 118.777 120.7468 120.4749 118.9077 120.1069 120.9854 120.1131 119.7824 120.1032 119.1418 119.1817 121.6756 119.7256 119.6136 120.6605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 2 2 6 6 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 9 8 9 8 9 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 2 14 2 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 3 13 3 13 3 12 3 12 15 28 15 28 14 28 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">82.0131 -96.4103 -155.6113 25.9653 -35.9892 145.5874 -149.1598 33.1578 83.2394 -94.443 -30.6784 151.6392 63.6732 -56.092 179.6821 -170.7524 69.4824 -54.7435 -56.5872 -176.3524 59.4217 -178.3181 1.7764 0.1834 -179.7221 178.4087 -3.0214 -0.0178 178.5521 1.6248 -178.3182 179.4173 -0.5257 177.995 -3.3164 0.1926 178.8812 -0.0724 -179.758 179.8336 0.148 -0.253 179.3394 -178.8544 0.7379 -179.4156 0.5524 0.5289 -179.5031 0.1231 179.7212 -178.5502 1.0479 -179.8599 -0.2112 -0.173 179.4756 -179.9803 0.3712 0.4262 -179.2223 -0.1835 -179.9759 179.8487 0.0563 -0.1297 179.6604 -179.7266</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="0.877398"
                                 y3="-3.827462"
                                 z3="-0.125176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.05866"
                                 y3="-1.558947"
                                 z3="1.63483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.97831"
                                 y3="1.675393"
                                 z3="-0.227489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.378393"
                                 y3="-1.041064"
                                 z3="0.263978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.975051"
                                 y3="-0.373835"
                                 z3="0.102163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.515029"
                                 y3="-0.080236"
                                 z3="-0.04577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.564186"
                                 y3="-2.287975"
                                 z3="-0.595282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.502429"
                                 y3="0.332357"
                                 z3="1.197166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.702986"
                                 y3="-0.433244"
                                 z3="-1.096042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.777034"
                                 y3="-0.245278"
                                 z3="0.547615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.353834"
                                 y3="0.99069"
                                 z3="-0.938215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.741201"
                                 y3="0.969816"
                                 z3="1.10282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.94552"
                                 y3="0.197157"
                                 z3="-1.203798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.843529"
                                 y3="0.618498"
                                 z3="0.288232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.410718"
                                 y3="1.863761"
                                 z3="-1.210648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.445407"
                                 y3="0.890923"
                                 z3="-0.100563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.654553"
                                 y3="1.681963"
                                 z3="-0.598082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.457511"
                                 y3="-1.351902"
                                 z3="1.347952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.466058"
                                 y3="-2.081479"
                                 z3="-1.670991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.552861"
                                 y3="-2.748781"
                                 z3="-0.427954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.94473"
                                 y3="0.385967"
                                 z3="2.13283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.311282"
                                 y3="-0.980055"
                                 z3="-1.954407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.389541"
                                 y3="1.152957"
                                 z3="-1.424011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.15194"
                                 y3="1.515431"
                                 z3="1.952049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.515983"
                                 y3="0.143542"
                                 z3="-2.130793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.808996"
                                 y3="0.463241"
                                 z3="0.77086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.261906"
                                 y3="2.691544"
                                 z3="-1.903881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.476026"
                                 y3="2.36552"
                                 z3="-0.809794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl2I"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.9602699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/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">0.2605137 0.1991778 0.1247808</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="209">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="209">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="209">1.03524 0.95031 0.91105 0.88584 1.04113 0.59997 0.57560 0.81786 0.03134 0.02872 0.04093 0.74381 1.22404 0.97453 1.00939 1.08756 0.92819 1.80276 1.79153 1.79472 0.22685 0.22778 0.22778 0.92875 0.78545 0.82318 0.92563 0.70825 0.78824 0.74381 1.22405 0.97428 1.01006 1.08648 0.92468 1.78722 1.79845 1.80337 0.22814 0.22770 0.22697 0.73086 0.86857 0.93474 0.61645 0.87296 0.95213 1.17426 0.81393 0.71726 0.66453 0.87240 0.85869 0.92114 0.04723 0.01264 0.23919 1.17435 0.81388 0.75252 0.40010 0.87608 0.81613 0.90799 -0.10791 0.10759 -0.26336 1.17436 0.81382 0.75453 0.34131 0.88588 0.87311 0.84180 -0.21330 -0.04407 -0.02121 1.17441 0.81412 0.71689 0.86029 0.86825 0.81382 0.92908 0.29929 0.15878 0.25785 1.17436 0.81399 0.75376 0.54405 0.89454 0.81094 0.92224 0.12923 0.17577 0.18504 1.17434 0.81398 0.75165 0.53663 0.89367 0.82025 0.91962 0.07578 0.20132 0.17155 1.17435 0.81379 0.74331 0.71299 0.95646 0.82302 0.82291 0.13067 0.09978 0.14233 1.17436 0.81395 0.75390 0.54903 0.94135 0.86052 0.82762 0.16619 0.07418 0.19621 1.17435 0.81404 0.75197 0.51728 0.89484 0.82822 0.90950 0.05653 0.20434 0.06818 1.17434 0.81404 0.75075 0.52285 0.90149 0.81609 0.91649 0.09945 0.13618 0.10482 1.17435 0.81404 0.75346 0.50769 0.92144 0.86605 0.84325 0.13396 0.06319 0.16024 1.17437 0.81410 0.75463 0.51768 0.90521 0.88181 0.83824 -0.00818 0.17694 0.19715 1.17438 0.81397 0.75408 0.61791 0.80203 0.84110 0.95427 -0.00175 0.16460 0.03786 1.17439 0.81413 0.75624 0.52853 0.92451 0.87127 0.82428 0.08773 0.12865 0.11663 0.50000 0.22635 0.51190 0.19953 0.50762 0.16967 0.51770 0.23707 0.51928 0.22799 0.51571 0.21829 0.51411 0.23017 0.51424 0.22985 0.51385 0.22855 0.51772 0.24566 0.51752 0.24239</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5207 2.1780 -1.0235</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.7791 -134.9208 -121.7410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0356 1.5459 0.4039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2988 -6.4405 6.7393 -5.0356 1.5459 0.4039</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-149.4774 213.5379 -2.6072 -36.7380 69.8922 -1.9954 -5.3363 67.7016 -3.9532 8.3109</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5624.6107 -3085.1788 -718.1040 -338.3860 157.4327 -240.2106 52.3368 173.3948 109.3306 -1408.3940 -1047.9909 -616.5298 35.1618 107.8050 -53.0448</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="0.743947"
                                 y3="-3.989532"
                                 z3="-0.230533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.049418"
                                 y3="-1.54757"
                                 z3="1.833951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.105814"
                                 y3="1.780509"
                                 z3="-0.177344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.364173"
                                 y3="-1.061648"
                                 z3="0.23715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.007248"
                                 y3="-0.397776"
                                 z3="0.099375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.523299"
                                 y3="-0.079357"
                                 z3="-0.034863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.612027"
                                 y3="-2.285555"
                                 z3="-0.671641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.511733"
                                 y3="0.347396"
                                 z3="1.195852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.785234"
                                 y3="-0.463615"
                                 z3="-1.082472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780478"
                                 y3="-0.20738"
                                 z3="0.606315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398207"
                                 y3="0.973666"
                                 z3="-0.980456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753359"
                                 y3="1.014477"
                                 z3="1.124266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.033262"
                                 y3="0.193601"
                                 z3="-1.175785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.864874"
                                 y3="0.653023"
                                 z3="0.351351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.469898"
                                 y3="1.847261"
                                 z3="-1.261324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.496609"
                                 y3="0.927396"
                                 z3="-0.068748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.706056"
                                 y3="1.69005"
                                 z3="-0.594929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.470875"
                                 y3="-1.411616"
                                 z3="1.281255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.469319"
                                 y3="-2.072674"
                                 z3="-1.74214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.615715"
                                 y3="-2.70166"
                                 z3="-0.503799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.928564"
                                 y3="0.408291"
                                 z3="2.122393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.441773"
                                 y3="-1.047997"
                                 z3="-1.942374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.435513"
                                 y3="1.115267"
                                 z3="-1.482507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.135348"
                                 y3="1.583203"
                                 z3="1.976665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.63251"
                                 y3="0.128701"
                                 z3="-2.088366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.811621"
                                 y3="0.514111"
                                 z3="0.880809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.338589"
                                 y3="2.651625"
                                 z3="-1.99257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.541938"
                                 y3="2.366303"
                                 z3="-0.80193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl2I"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.9602699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.961339 0.000000 7.233401 9.034890 0.000000 3.165306 3.161715 6.178221 0.000000 3.616473 4.559311 4.649704 1.529870 0.000000 4.524175 2.824386 6.886548 1.543522 2.554031 0.000000 2.221886 3.572602 7.033556 1.544435 2.603886 2.470468 0.000000 4.629581 4.980177 4.105716 2.534469 1.418467 3.302755 3.863976 0.000000 3.773880 5.749291 4.108723 2.592102 1.416460 3.491637 3.038932 2.433784 0.000000 5.237037 1.837261 8.170644 2.589322 3.826239 1.417039 3.264071 4.367883 4.874770 0.000000 5.457521 4.123593 6.602899 2.587333 2.972053 1.420792 3.366893 3.687313 3.494350 2.413169 0.000000 5.559975 6.382787 2.795539 3.849192 2.468556 4.563974 5.043939 1.411297 2.826963 5.690744 4.654786 0.000000 4.861386 7.006368 2.794751 3.887750 2.465866 4.705152 4.437174 2.821944 1.413582 6.093951 4.503840 2.458134 0.000000 6.567582 2.775912 9.056710 3.899750 4.990515 2.483650 4.501419 5.451100 5.935187 1.407557 2.821518 6.673010 7.080077 0.000000 6.742365 4.630492 7.653162 3.891176 4.356860 2.472268 4.569418 4.913318 4.845439 2.793938 1.410878 5.802326 5.746884 2.443948 0.000000 5.637331 7.252323 1.824593 4.353791 2.825113 5.119977 5.250468 2.423911 2.427211 6.414456 4.979214 1.408292 1.406654 7.378563 6.153665 0.000000 7.224470 4.100344 8.822223 4.408218 5.201568 2.865119 5.038288 5.677582 5.918635 2.428977 2.447040 6.718339 6.927855 1.412832 1.413112 7.262017 0.000000 3.225980 2.640613 6.589131 1.106354 2.146989 2.148181 2.144177 2.651821 3.402344 2.690723 3.415385 4.038101 4.570859 4.080035 4.591414 4.799418 4.858683 0.000000 2.726044 4.440842 6.955409 2.225043 2.894254 2.828247 1.100751 4.291049 2.847321 3.786293 3.274626 5.304002 4.210087 4.831348 4.427120 5.246831 5.094179 3.094821 0.000000 2.702091 2.975316 8.085504 2.192032 3.542829 2.665505 1.099411 4.686842 4.112197 2.968241 3.712483 5.962305 5.517889 4.128425 4.690005 6.284518 4.864663 2.482195 1.800926 0.000000 4.991111 4.442177 4.961974 2.717725 2.179114 3.301997 4.175745 1.096482 3.430053 4.053953 3.919335 2.166471 3.918396 5.116008 5.006967 3.415468 5.523265 2.444996 4.800404 4.800212 0.000000 3.474189 5.889058 4.953885 2.830539 2.186398 3.656297 2.713744 3.435182 1.094942 5.002984 3.616336 3.921523 2.159181 6.026204 4.914012 3.411011 5.984367 3.765930 2.177689 3.761959 4.348159 0.000000 5.386793 4.992204 5.731693 2.775116 2.621680 2.169349 3.500607 3.399265 2.754018 3.407555 1.094936 4.119992 3.602215 3.916276 2.173352 4.182773 3.437241 3.744966 3.198674 4.113353 3.918651 2.900929 0.000000 6.453364 6.933501 2.925991 4.718876 3.460825 5.339789 6.001969 2.184723 3.920535 6.330959 5.446946 1.093595 3.446645 7.246377 6.478664 2.178144 7.309536 4.738922 6.339446 6.861877 2.504306 5.015005 4.993585 0.000000 5.362386 7.927334 2.924226 4.774770 3.457656 5.553605 5.084470 3.915560 2.185198 6.964242 5.220110 3.446521 1.093669 7.901765 6.393499 2.176060 7.650014 5.528535 4.668075 6.169738 5.011984 2.491036 4.229561 4.345944 0.000000 7.237556 2.874782 10.053804 4.762049 5.941499 3.464638 5.280608 6.333391 6.951900 2.172887 3.914957 7.585418 8.116310 1.093596 3.442337 8.372523 2.186986 4.765591 5.694462 4.740478 5.873879 7.036723 5.009687 8.093094 8.959234 0.000000 7.530722 5.725451 7.711876 4.760081 4.986953 3.457684 5.394592 5.504587 5.247753 3.888880 2.173532 6.190546 5.963707 3.437720 1.094972 6.381504 2.178989 5.542222 5.086835 5.603271 5.713122 5.289693 2.498451 6.845461 6.482927 4.352144 0.000000 8.286357 4.949130 9.685679 5.503113 6.264658 3.960028 6.091056 6.686856 6.936875 3.421950 3.443015 7.665444 7.889490 2.173430 2.184902 8.199161 1.094927 5.931769 6.097109 5.859685 6.504758 6.983040 4.346378 8.202107 8.572244 2.516933 2.520670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2437692 0.1900487 0.1191061</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= 201 201 201 201 202 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8646 NPrTT= 42278 LenC2= 7743 LenP2D= 25040.</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= 209 RedAO= T EigKep= 7.03D-04 NBF= 209</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28.</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">-1470.42483073181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.47498779479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050157062977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.66803598105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193048186269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.67701968500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008983703945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71122873641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034209051412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71212110107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000892364653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71226346882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142367755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228096296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017494140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228391606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002953101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228397158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228399539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228399721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228399730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.71228399732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1470.71228400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.458145679233e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.046830989704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824274526388e+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=245585037.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152157 IEndB=      152157 NGot=   402653184 MDV=   161698543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698543 LenY=   161654421</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=  21945 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">-9.91725195e-01 8.56889661e-01 -4.02676104e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">53 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007832772 -0.012322915 0.002329536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008656237 -0.035543974 0.030823038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040616763 0.020581030 -0.003256894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006343963 -0.001468179 0.016187091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006588039 -0.005337352 0.003625621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003022244 -0.002573224 0.002141995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013896045 -0.001187726 -0.006366184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443739 0.000074600 0.002848436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824535 -0.001658836 -0.004239165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395592 0.021925075 -0.017686051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005522152 0.003327874 -0.006202849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055623 0.003142394 0.006980129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160818 -0.001830959 -0.007158601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007734295 0.001312369 0.002032312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002047377 0.008001254 -0.007884005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019248123 -0.009671276 0.001244938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007584321 0.006608411 -0.002041419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563292 0.002407593 -0.013473405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001348974 0.000174845 -0.000911904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336297 0.000458984 0.000933408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287545 -0.000515231 0.002964326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054209 -0.001705218 -0.002189685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867796 -0.000138203 0.000834445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846766 0.001585848 0.001808248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146231 0.000358534 -0.002134098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001903008 -0.000999274 0.001497959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000474831 0.002747502 -0.002292823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003123567 0.002246056 -0.000414400</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040616763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009331270</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">-1470.72555100451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582593935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274934842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582629602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582683655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582717779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582719240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582719258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582719272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582719278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72582719275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1470.72582719</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">1.457265207603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.996110543576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799404655172e+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=245585037.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152157 IEndB=      152157 NGot=   402653184 MDV=   161698543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698543 LenY=   161654421</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=  21945 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="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string" dictRef="x:label" size="209">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="209">-100.717597 -100.706117 -9.982396 -9.973926 -9.955231 -9.948970 -9.945029 -9.934809 -9.934329 -9.931599 -9.929116 -9.928107 -9.927931 -9.927801 -9.926052 -9.924720 -9.196562 -9.185135 -7.022085 -7.010873 -7.008746 -7.008376 -6.997194 -6.996829 -0.829397 -0.816314 -0.780896 -0.772057 -0.746748 -0.698789 -0.695287 -0.681639 -0.676301 -0.627659 -0.582536 -0.571216 -0.566738 -0.552684 -0.529852 -0.483525 -0.471445 -0.447482 -0.434961 -0.427484 -0.420384 -0.410812 -0.405350 -0.397109 -0.395034 -0.383902 -0.366347 -0.355898 -0.349167 -0.344347 -0.336858 -0.324991 -0.318476 -0.309564 -0.302959 -0.291894 -0.280915 -0.271969 -0.250837 -0.245534 -0.236323 -0.228911 -0.227085 -0.219981 -0.083127 -0.063235 -0.057788 -0.055146 -0.047751 -0.030908 -0.018207 0.031521 0.041862 0.051179 0.071564 0.073945 0.093269 0.100297 0.102533 0.112748 0.117768 0.124233 0.132566 0.137416 0.140414 0.149087 0.155361 0.162435 0.172326 0.186560 0.195016 0.210864 0.217534 0.220227 0.230274 0.239432 0.245082 0.248717 0.269408 0.285007 0.285695 0.296677 0.307154 0.316202 0.323425 0.328731 0.333408 0.336647 0.339379 0.351427 0.356209 0.357872 0.365504 0.373786 0.379033 0.384704 0.388970 0.400475 0.404974 0.408289 0.412340 0.422101 0.426653 0.443302 0.451981 0.463820 0.478804 0.480416 0.489381 0.512930 0.517767 0.522269 0.544152 0.550113 0.578900 0.595836 0.601084 0.608446 0.629922 0.648084 0.661683 0.670661 0.684754 0.689881 0.694495 0.719160 0.724737 0.734077 0.749055 0.756864 0.785463 0.791360 0.823499 0.853429 0.870282 0.893958 0.898771 0.919001 0.942712 0.952709 0.967945 0.975245 1.010212 1.022355 1.043918 1.054995 1.060576 1.118926 1.120832 1.134450 1.155776 1.169564 1.182996 1.238034 1.274385 1.326081 1.337040 1.392510 1.448760 1.479009 5.872036 5.875231 5.903017 5.903205 5.907385 5.926743 8.798291 8.841908 12.746928 22.257555 22.347168 22.507089 22.526843 22.549550 22.555431 22.559625 22.623649 22.646031 22.665854 22.684199 22.690840 22.760792 22.768189 217.699712 217.749696</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="209">137.016849 137.016896 15.955425 15.956573 15.958235 15.954776 15.956606 15.955024 15.954613 15.955971 15.954222 15.954500 15.954726 15.955601 15.954420 15.954541 21.398236 21.398080 20.479573 20.479091 20.497382 20.497356 20.497498 20.497568 1.771164 1.857980 2.167440 2.148083 1.826988 1.573343 1.594526 1.986371 1.683814 1.186594 1.194139 1.538847 1.438081 1.653886 1.388036 1.148604 1.235384 1.404898 1.353821 1.536207 1.358513 1.300253 1.203682 1.587528 1.235024 1.222449 1.484991 1.131519 1.268044 1.321463 1.569276 1.484634 1.437773 1.209928 1.761463 1.825086 2.246831 2.379312 1.138074 1.185210 1.567286 1.043684 0.666919 1.161695 1.272104 1.425064 1.456937 1.494033 1.479137 2.612016 2.640870 0.422818 0.348070 0.453999 1.669991 1.660658 1.127960 1.266818 1.168536 1.163277 1.201626 1.229268 1.310366 1.319044 1.290593 1.325561 1.298760 1.228665 1.396922 1.358988 1.176632 1.060252 1.148681 1.099149 1.194885 1.395837 1.321663 1.308419 1.368964 1.532769 1.438173 1.406971 1.562322 1.466355 1.599819 1.436231 1.658279 1.811481 1.899064 1.640669 1.951375 1.578154 2.011999 1.723083 1.644783 1.700408 1.744404 1.988168 2.067689 2.055976 2.139993 1.761263 1.928654 2.161173 1.898185 2.104978 2.004057 1.822278 1.875835 2.378094 2.507997 2.153263 2.153463 2.070762 2.285892 2.054933 3.276538 3.379501 2.639558 2.031602 2.439865 2.969327 2.868408 2.419448 2.818919 2.386794 2.641670 2.499810 2.189214 2.261849 2.685786 1.905097 2.200179 2.248171 2.588050 2.711223 2.766342 2.988158 2.990911 2.903904 2.929381 2.874472 2.995666 2.961121 2.938222 3.140091 3.129831 2.863839 2.931368 2.690295 3.110498 2.845184 2.809774 3.046937 2.759772 2.862099 2.804911 2.975169 3.003595 2.982775 16.519207 16.516434 16.578265 16.516288 16.580803 16.511087 34.852674 34.882453 2.851124 57.395423 57.400469 57.407722 57.400601 57.402373 57.396751 57.405326 57.401442 57.394027 57.398876 57.392879 57.390010 57.382143 57.384554 561.913841 561.979745</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.457265207603D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1871.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T11:31:23.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">I Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.081998 0.001540 -0.010914 -0.321272 0.522620 0.593753 -0.892786 -0.403921 -0.358789 -0.419596 -0.357292 -0.219246 -0.236489 -0.237677 -0.251948 -0.158454 -0.226365 0.273653 0.288571 0.322708 0.245223 0.252726 0.266002 0.255728 0.255916 0.257591 0.236627 0.240093</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="63">-9.94897 -9.94503 -9.93481 -9.93433 -9.93160 -9.92912 -9.92811 -9.92793 -9.92780 -9.92605 -9.92472 -9.19656 -9.18513 -7.02209 -7.01087 -7.00875 -7.00838 -6.99719 -6.99683 -0.82940 -0.81631 -0.78090 -0.77206 -0.74675 -0.69879 -0.69529 -0.68164 -0.67630 -0.62766 -0.58254 -0.57122 -0.56674 -0.55268 -0.52985 -0.48353 -0.47144 -0.44748 -0.43496 -0.42748 -0.42038 -0.41081 -0.40535 -0.39711 -0.39503 -0.38390 -0.36635 -0.35590 -0.34917 -0.34435 -0.33686 -0.32499 -0.31848 -0.30956 -0.30296 -0.29189 -0.28092 -0.27197 -0.25084 -0.24553 -0.23632 -0.22891 -0.22708 -0.21998</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.08313 -0.06323 -0.05779 -0.05515 -0.04775 -0.03091 -0.01821 0.03152 0.04186 0.05118 0.07156 0.07395 0.09327 0.10030 0.10253 0.11275 0.11777 0.12423 0.13257 0.13742 0.14041 0.14909 0.15536 0.16243 0.17233 0.18656 0.19502 0.21086 0.21753 0.22023 0.23027 0.23943 0.24508 0.24872 0.26941 0.28501 0.28569 0.29668 0.30715 0.31620 0.32343 0.32873 0.33341 0.33665 0.33938 0.35143 0.35621 0.35787 0.36550 0.37379 0.37903 0.38470 0.38897 0.40047 0.40497 0.40829 0.41234 0.42210 0.42665 0.44330 0.45198 0.46382 0.47880 0.48042 0.48938 0.51293 0.51777 0.52227 0.54415 0.55011 0.57890 0.59584 0.60108 0.60845 0.62992 0.64808 0.66168 0.67066 0.68475 0.68988 0.69450 0.71916 0.72474 0.73408 0.74906 0.75686 0.78546 0.79136 0.82350 0.85343 0.87028 0.89396 0.89877 0.91900 0.94271 0.95271 0.96794 0.97524 1.01021 1.02235 1.04392 1.05499 1.06058 1.11893 1.12083 1.13445 1.15578 1.16956 1.18300 1.23803 1.27439 1.32608 1.33704 1.39251 1.44876 1.47901 5.87204 5.87523 5.90302 5.90320 5.90738 5.92674 8.79829 8.84191 12.74693 22.25755 22.34717 22.50709 22.52684 22.54955 22.55543 22.55962 22.62365 22.64603 22.66585 22.68420 22.69084 22.76079 22.76819 217.69971 217.74970</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="209">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="209">1.03630 0.95047 0.93502 0.84952 1.04371 0.65536 0.54502 0.83174 0.03267 0.02720 0.04141 0.74384 1.22401 0.97483 1.00985 1.08841 0.93281 1.80251 1.79174 1.79317 0.22726 0.22828 0.22834 0.92076 0.78164 0.79810 0.94932 0.76183 0.79710 0.74383 1.22402 0.97458 1.01042 1.08779 0.92799 1.78637 1.79802 1.80316 0.22869 0.22805 0.22732 0.71368 0.85899 0.92800 0.65562 0.88910 0.97011 1.17428 0.81394 0.71861 0.67418 0.86081 0.85058 0.93056 0.04329 0.01940 0.23233 1.17439 0.81393 0.75235 0.42012 0.87033 0.81392 0.89872 -0.10653 0.09342 -0.24598 1.17441 0.81386 0.75374 0.38135 0.87707 0.86036 0.83893 -0.19916 -0.03281 -0.04648 1.17448 0.81412 0.72107 0.85404 0.87047 0.78464 0.92489 0.29882 0.16293 0.25009 1.17439 0.81402 0.75309 0.56054 0.88718 0.80910 0.91564 0.13100 0.16997 0.18033 1.17438 0.81401 0.75134 0.55798 0.88306 0.82124 0.91161 0.07975 0.20445 0.17683 1.17450 0.81380 0.74078 0.75519 0.94094 0.79509 0.79241 0.10009 0.11851 0.13086 1.17439 0.81397 0.75367 0.56136 0.93440 0.84939 0.82824 0.16364 0.08714 0.19303 1.17438 0.81408 0.75289 0.53035 0.88376 0.82816 0.90533 0.04933 0.20374 0.07731 1.17437 0.81407 0.75214 0.53221 0.89404 0.81275 0.91132 0.10188 0.13018 0.10351 1.17438 0.81407 0.75455 0.52144 0.91629 0.85248 0.84726 0.13166 0.06867 0.15096 1.17440 0.81413 0.75518 0.52649 0.89516 0.87026 0.84293 -0.00466 0.17483 0.18845 1.17451 0.81398 0.75061 0.65533 0.76631 0.82370 0.94010 0.01446 0.15709 0.01598 1.17442 0.81415 0.75647 0.54071 0.91743 0.85919 0.82533 0.09187 0.14066 0.10881 0.50785 0.21327 0.51104 0.20349 0.50880 0.16885 0.51458 0.24222 0.51655 0.23669 0.51383 0.22496 0.51145 0.23239 0.51156 0.23232 0.51125 0.22904 0.51467 0.24972 0.51437 0.24649</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">I Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.051593 -0.053785 -0.055753 -0.317979 0.515345 0.578729 -0.855538 -0.395266 -0.374648 -0.362171 -0.359227 -0.219336 -0.226483 -0.231771 -0.237174 -0.112079 -0.229054 0.278879 0.285464 0.322356 0.243203 0.246758 0.261208 0.256157 0.256118 0.259710 0.235612 0.239132</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">-1.11183428e+00 9.48050904e-01 -5.11232180e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8260 2.4097 -1.2994</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9346</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.6049 -136.2401 -122.1574</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1492 2.0124 0.5328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9374 -6.5727 7.5101 -7.1492 2.0124 0.5328</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.6905 219.1485 -7.3469 -37.1014 72.3658 -6.3640 -3.6822 71.0424 -4.2220 9.1658</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5838.8802 -3274.8329 -788.2518 -424.4195 168.2787 -305.2808 23.0532 195.3047 82.8251 -1478.7788 -1085.9122 -660.2155 31.9323 116.1538 -72.9197</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">-1470.7258272</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.094E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.184E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6969695,-4.8866126,5.5835821,-5.3152818,1.4961932,0.3961395</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11Cl2I1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1118343 0.9480509 -0.5112322</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="0.74394701"
                        y3="-3.98953206"
                        z3="-0.23053281">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020027 -0.000072009 0.000012782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005647 0.000035688 0.000007522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000048678 0.000024315 0.000006293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045680 0.000004640 0.000112392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000076125 -0.000047127 -0.000034758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011060 0.000145976 -0.000155036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060461 -0.000017671 -0.000064904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000070070 0.000069487 -0.000004753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028250 0.000026685 -0.000010148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000124376 -0.000167597 0.000152829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008724 -0.000033633 0.000057772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000161739 -0.000104504 -0.000007433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000116223 -0.000049284 0.000067025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000098745 0.000136133 -0.000138619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024673 0.000037729 -0.000061773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000119366 0.000042353 -0.000036385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000040474 -0.000047026 0.000054829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007947 -0.000004442 -0.000045641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012856 0.000018756 0.000022359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017313 0.000017437 0.000002110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003565 0.000010221 0.000016986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000035447 0.000012986 -0.000002816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000052400 -0.000032431 0.000021266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000020285 0.000022960 0.000029841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021792 0.000000661 -0.000026844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000030303 -0.000021939 0.000027150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009035 -0.000002149 -0.000010759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012289 -0.000006217 0.000008710</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.04941794"
                        y3="-1.54757044"
                        z3="1.8339513"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.10581429"
                        y3="1.78050911"
                        z3="-0.17734398"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36417251"
                        y3="-1.06164783"
                        z3="0.23714975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.00724771"
                        y3="-0.39777567"
                        z3="0.09937469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.52329886"
                        y3="-0.07935655"
                        z3="-0.03486313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61202658"
                        y3="-2.28555504"
                        z3="-0.67164053"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51173264"
                        y3="0.3473964"
                        z3="1.19585173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78523394"
                        y3="-0.46361508"
                        z3="-1.08247249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78047767"
                        y3="-0.20738027"
                        z3="0.60631539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39820719"
                        y3="0.97366551"
                        z3="-0.98045619"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75335949"
                        y3="1.01447709"
                        z3="1.1242663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03326231"
                        y3="0.19360121"
                        z3="-1.17578547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86487384"
                        y3="0.65302344"
                        z3="0.35135066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.46989793"
                        y3="1.84726088"
                        z3="-1.26132429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49660856"
                        y3="0.92739598"
                        z3="-0.06874833"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.70605624"
                        y3="1.69005045"
                        z3="-0.59492891"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.47087513"
                        y3="-1.41161632"
                        z3="1.2812554"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46931874"
                        y3="-2.07267373"
                        z3="-1.74213993"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.61571535"
                        y3="-2.70165963"
                        z3="-0.50379933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92856432"
                        y3="0.40829066"
                        z3="2.12239278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.44177273"
                        y3="-1.04799652"
                        z3="-1.94237405"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.4355133"
                        y3="1.11526686"
                        z3="-1.48250739"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13534783"
                        y3="1.58320331"
                        z3="1.97666546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.63250993"
                        y3="0.12870111"
                        z3="-2.08836584"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.81162069"
                        y3="0.51411103"
                        z3="0.88080862"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.33858905"
                        y3="2.65162525"
                        z3="-1.99257009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.54193776"
                        y3="2.36630285"
                        z3="-0.8019303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.9602699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11Cl2I)]</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="0.74395"
                        y3="-3.98953"
                        z3="-0.23053"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.04942"
                        y3="-1.54757"
                        z3="1.83395"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.10581"
                        y3="1.78051"
                        z3="-0.17734"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36417"
                        y3="-1.06165"
                        z3="0.23715"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.00725"
                        y3="-0.39778"
                        z3="0.09938"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5233"
                        y3="-0.07936"
                        z3="-0.03486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61203"
                        y3="-2.28556"
                        z3="-0.67164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51173"
                        y3="0.3474"
                        z3="1.19585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78523"
                        y3="-0.46362"
                        z3="-1.08247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78048"
                        y3="-0.20738"
                        z3="0.60632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39821"
                        y3="0.97367"
                        z3="-0.98046"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75336"
                        y3="1.01448"
                        z3="1.12427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03326"
                        y3="0.1936"
                        z3="-1.17579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86487"
                        y3="0.65302"
                        z3="0.35135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4699"
                        y3="1.84726"
                        z3="-1.26132"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49661"
                        y3="0.9274"
                        z3="-0.06875"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.70606"
                        y3="1.69005"
                        z3="-0.59493"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.47088"
                        y3="-1.41162"
                        z3="1.28126"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46932"
                        y3="-2.07267"
                        z3="-1.74214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.61572"
                        y3="-2.70166"
                        z3="-0.5038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92856"
                        y3="0.40829"
                        z3="2.12239"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.44177"
                        y3="-1.0480"
                        z3="-1.94237"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.43551"
                        y3="1.11527"
                        z3="-1.48251"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13535"
                        y3="1.5832"
                        z3="1.97667"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.63251"
                        y3="0.1287"
                        z3="-2.08837"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.81162"
                        y3="0.51411"
                        z3="0.88081"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.33859"
                        y3="2.65163"
                        z3="-1.99257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.54194"
                        y3="2.3663"
                        z3="-0.80193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C14H11Cl2I"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.9602699999998</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/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/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-22656.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=000271791-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=3GB</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">000271791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">127 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">126.9004000 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">5 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000199 0.000083 0.060423 0.017977</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">-5.194403e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1268.7149084647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">209</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">471</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">209</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="0.743947"
                                 y3="-3.989532"
                                 z3="-0.230533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.049418"
                                 y3="-1.54757"
                                 z3="1.833951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.105814"
                                 y3="1.780509"
                                 z3="-0.177344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.364173"
                                 y3="-1.061648"
                                 z3="0.23715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.007248"
                                 y3="-0.397776"
                                 z3="0.099375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.523299"
                                 y3="-0.079357"
                                 z3="-0.034863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.612027"
                                 y3="-2.285555"
                                 z3="-0.671641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.511733"
                                 y3="0.347396"
                                 z3="1.195852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.785234"
                                 y3="-0.463615"
                                 z3="-1.082472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780478"
                                 y3="-0.20738"
                                 z3="0.606315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398207"
                                 y3="0.973666"
                                 z3="-0.980456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753359"
                                 y3="1.014477"
                                 z3="1.124266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.033262"
                                 y3="0.193601"
                                 z3="-1.175785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.864874"
                                 y3="0.653023"
                                 z3="0.351351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.469898"
                                 y3="1.847261"
                                 z3="-1.261324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.496609"
                                 y3="0.927396"
                                 z3="-0.068748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.706056"
                                 y3="1.69005"
                                 z3="-0.594929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.470875"
                                 y3="-1.411616"
                                 z3="1.281255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.469319"
                                 y3="-2.072674"
                                 z3="-1.74214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.615715"
                                 y3="-2.70166"
                                 z3="-0.503799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.928564"
                                 y3="0.408291"
                                 z3="2.122393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.441773"
                                 y3="-1.047997"
                                 z3="-1.942374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.435513"
                                 y3="1.115267"
                                 z3="-1.482507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.135348"
                                 y3="1.583203"
                                 z3="1.976665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.63251"
                                 y3="0.128701"
                                 z3="-2.088366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.811621"
                                 y3="0.514111"
                                 z3="0.880809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.338589"
                                 y3="2.651625"
                                 z3="-1.99257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.541938"
                                 y3="2.366303"
                                 z3="-0.80193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl2I"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.9602699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.961340 0.000000 7.233401 9.034889 0.000000 3.165306 3.161714 6.178221 0.000000 3.616473 4.559311 4.649703 1.529870 0.000000 4.524175 2.824386 6.886548 1.543522 2.554032 0.000000 2.221886 3.572602 7.033556 1.544436 2.603887 2.470468 0.000000 4.629580 4.980177 4.105715 2.534470 1.418467 3.302756 3.863977 0.000000 3.773880 5.749291 4.108723 2.592103 1.416460 3.491637 3.038932 2.433783 0.000000 5.237037 1.837261 8.170644 2.589322 3.826239 1.417039 3.264071 4.367883 4.874770 0.000000 5.457522 4.123593 6.602899 2.587333 2.972053 1.420793 3.366893 3.687314 3.494350 2.413169 0.000000 5.559975 6.382786 2.795539 3.849192 2.468555 4.563974 5.043939 1.411296 2.826962 5.690743 4.654785 0.000000 4.861385 7.006367 2.794751 3.887750 2.465865 4.705152 4.437173 2.821944 1.413582 6.093951 4.503840 2.458133 0.000000 6.567582 2.775911 9.056709 3.899749 4.990515 2.483650 4.501418 5.451100 5.935187 1.407556 2.821519 6.673009 7.080077 0.000000 6.742365 4.630491 7.653161 3.891176 4.356861 2.472269 4.569418 4.913318 4.845440 2.793937 1.410878 5.802326 5.746884 2.443948 0.000000 5.637331 7.252323 1.824592 4.353792 2.825113 5.119978 5.250469 2.423911 2.427211 6.414456 4.979214 1.408292 1.406654 7.378563 6.153665 0.000000 7.224470 4.100343 8.822223 4.408217 5.201568 2.865118 5.038287 5.677582 5.918635 2.428976 2.447040 6.718339 6.927854 1.412832 1.413112 7.262017 0.000000 3.225980 2.640614 6.589130 1.106354 2.146988 2.148180 2.144177 2.651820 3.402343 2.690724 3.415385 4.038101 4.570858 4.080035 4.591414 4.799418 4.858682 0.000000 2.726044 4.440841 6.955409 2.225043 2.894255 2.828247 1.100751 4.291049 2.847322 3.786294 3.274627 5.304002 4.210087 4.831348 4.427120 5.246832 5.094178 3.094821 0.000000 2.702091 2.975316 8.085503 2.192032 3.542829 2.665505 1.099411 4.686842 4.112197 2.968242 3.712483 5.962305 5.517888 4.128425 4.690006 6.284519 4.864663 2.482195 1.800926 0.000000 4.991111 4.442176 4.961974 2.717725 2.179114 3.301997 4.175746 1.096482 3.430053 4.053953 3.919335 2.166471 3.918396 5.116007 5.006967 3.415468 5.523264 2.444996 4.800404 4.800212 0.000000 3.474189 5.889058 4.953885 2.830539 2.186398 3.656298 2.713744 3.435182 1.094943 5.002985 3.616337 3.921522 2.159181 6.026205 4.914012 3.411012 5.984367 3.765930 2.177689 3.761959 4.348159 0.000000 5.386793 4.992203 5.731693 2.775116 2.621681 2.169350 3.500607 3.399265 2.754018 3.407555 1.094936 4.119991 3.602214 3.916276 2.173352 4.182773 3.437240 3.744966 3.198675 4.113354 3.918651 2.900929 0.000000 6.453363 6.933501 2.925991 4.718877 3.460824 5.339789 6.001969 2.184723 3.920535 6.330959 5.446946 1.093594 3.446644 7.246378 6.478664 2.178143 7.309536 4.738922 6.339446 6.861877 2.504306 5.015005 4.993584 0.000000 5.362386 7.927334 2.924226 4.774770 3.457657 5.553605 5.084470 3.915560 2.185198 6.964242 5.220110 3.446521 1.093670 7.901766 6.393499 2.176061 7.650014 5.528534 4.668075 6.169738 5.011984 2.491036 4.229561 4.345943 0.000000 7.237556 2.874781 10.053804 4.762049 5.941499 3.464639 5.280608 6.333392 6.951900 2.172887 3.914958 7.585418 8.116310 1.093596 3.442338 8.372523 2.186986 4.765591 5.694463 4.740479 5.873879 7.036724 5.009688 8.093094 8.959235 0.000000 7.530722 5.725450 7.711876 4.760080 4.986954 3.457684 5.394591 5.504588 5.247753 3.888879 2.173532 6.190546 5.963707 3.437720 1.094972 6.381504 2.178989 5.542221 5.086835 5.603271 5.713121 5.289694 2.498451 6.845461 6.482927 4.352144 0.000000 8.286357 4.949130 9.685679 5.503113 6.264659 3.960029 6.091056 6.686857 6.936876 3.421950 3.443015 7.665443 7.889490 2.173431 2.184902 8.199161 1.094928 5.931769 6.097109 5.859685 6.504757 6.983040 4.346378 8.202107 8.572245 2.516934 2.520670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11Cl2I</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="0.215419"
                                 y3="2.992321"
                                 z3="-0.200996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.504889"
                                 y3="-0.291368"
                                 z3="1.534417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.346754"
                                 y3="-1.605903"
                                 z3="0.289572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.648983"
                                 y3="-0.118817"
                                 z3="0.188885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.845936"
                                 y3="-0.443844"
                                 z3="0.180021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.518747"
                                 y3="-1.339996"
                                 z3="-0.178117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.092829"
                                 y3="1.025745"
                                 z3="-0.748271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4102"
                                 y3="-1.06563"
                                 z3="1.323278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.689374"
                                 y3="-0.183485"
                                 z3="-0.927762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.823198"
                                 y3="-1.51613"
                                 z3="0.346653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.068318"
                                 y3="-2.322615"
                                 z3="-1.100193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.774267"
                                 y3="-1.424817"
                                 z3="1.368717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.059281"
                                 y3="-0.531305"
                                 z3="-0.903467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.65047"
                                 y3="-2.601623"
                                 z3="0.002356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.877909"
                                 y3="-3.417645"
                                 z3="-1.469043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.580117"
                                 y3="-1.151728"
                                 z3="0.246525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.17104"
                                 y3="-3.560837"
                                 z3="-0.917507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.926788"
                                 y3="0.183053"
                                 z3="1.216366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8097"
                                 y3="0.86591"
                                 z3="-1.799909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.176639"
                                 y3="1.194902"
                                 z3="-0.674486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.777034"
                                 y3="-1.27255"
                                 z3="2.19423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.297389"
                                 y3="0.316262"
                                 z3="-1.819671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.058302"
                                 y3="-2.229964"
                                 z3="-1.512709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.20059"
                                 y3="-1.900283"
                                 z3="2.256483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.705844"
                                 y3="-0.316935"
                                 z3="-1.759105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.646858"
                                 y3="-2.693541"
                                 z3="0.44362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.498418"
                                 y3="-4.159802"
                                 z3="-2.179082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.804759"
                                 y3="-4.4101"
                                 z3="-1.193221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl2I"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.9602699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2437692 0.1900487 0.1191061</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= 8646 NPrTT= 42278 LenC2= 7743 LenP2D= 25040.</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= 209 RedAO= T EigKep= 7.03D-04 NBF= 209</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28.</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">-1470.47345548247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.51004325279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036587770321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.68573087866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175687625871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.68700764349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001276764825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72480507357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037797430078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72560671619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000801642623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72576902490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162308710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72578714239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018117495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579097942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003837023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579107915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579110063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579110266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579110278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.72579110281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1470.72579110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.457265151954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.996110501126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799404649605e+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=245585377.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152497 IEndB=      152497 NGot=   402653184 MDV=   161698203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698203 LenY=   161654081</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=  21945 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652691 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=245441499.</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= 21945 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 4.10D+02 7.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 86 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 6.77D+01 1.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 5.36D-01 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 6.20D-04 3.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 1.17D-07 2.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 2.06D-11 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 4.22D-15 5.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 417 with 87 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 189.65 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">233.795 -12.861 198.115 10.619 17.806 137.026</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">404.094 -18.026 341.733 41.160 41.805 280.200</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">PT1887.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T11:39:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.71759 -100.70613 -9.98240 -9.97393 -9.95523 -9.94896 -9.94502 -9.93481 -9.93433 -9.93160 -9.92912 -9.92811 -9.92794 -9.92780 -9.92606 -9.92472 -9.19656 -9.18514 -7.02208 -7.01088 -7.00874 -7.00837 -6.99720 -6.99684 -0.82940 -0.81632 -0.78090 -0.77206 -0.74675 -0.69879 -0.69529 -0.68164 -0.67630 -0.62766 -0.58254 -0.57122 -0.56674 -0.55268 -0.52985 -0.48353 -0.47145 -0.44748 -0.43496 -0.42749 -0.42039 -0.41081 -0.40535 -0.39711 -0.39503 -0.38390 -0.36635 -0.35590 -0.34917 -0.34435 -0.33686 -0.32499 -0.31848 -0.30956 -0.30296 -0.29189 -0.28091 -0.27197 -0.25083 -0.24553 -0.23632 -0.22890 -0.22707 -0.21997</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.08312 -0.06323 -0.05779 -0.05514 -0.04776 -0.03091 -0.01821 0.03151 0.04169 0.05117 0.07156 0.07394 0.09326 0.10029 0.10253 0.11275 0.11777 0.12423 0.13256 0.13741 0.14041 0.14908 0.15536 0.16243 0.17233 0.18656 0.19502 0.21089 0.21754 0.22023 0.23026 0.23942 0.24508 0.24871 0.26939 0.28501 0.28569 0.29669 0.30715 0.31620 0.32343 0.32874 0.33340 0.33664 0.33938 0.35141 0.35621 0.35787 0.36550 0.37378 0.37898 0.38470 0.38897 0.40049 0.40497 0.40826 0.41236 0.42212 0.42665 0.44330 0.45197 0.46379 0.47878 0.48043 0.48939 0.51291 0.51776 0.52226 0.54416 0.55011 0.57891 0.59587 0.60108 0.60845 0.62994 0.64808 0.66167 0.67066 0.68473 0.68989 0.69447 0.71917 0.72473 0.73409 0.74906 0.75684 0.78543 0.79133 0.82347 0.85335 0.87026 0.89395 0.89875 0.91900 0.94271 0.95270 0.96795 0.97526 1.01020 1.02238 1.04392 1.05499 1.06058 1.11892 1.12083 1.13445 1.15579 1.16957 1.18297 1.23802 1.27439 1.32608 1.33706 1.39249 1.44877 1.47901 5.87204 5.87518 5.90300 5.90316 5.90736 5.92674 8.79826 8.84190 12.74691 22.25755 22.34716 22.50709 22.52684 22.54955 22.55543 22.55962 22.62365 22.64603 22.66585 22.68420 22.69084 22.76079 22.76819 217.69970 217.74970</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">I Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.051609 -0.053758 -0.055785 -0.317748 0.515342 0.578722 -0.855631 -0.395227 -0.374830 -0.362240 -0.359293 -0.219464 -0.226486 -0.231674 -0.237163 -0.111990 -0.229073 0.278850 0.285467 0.322368 0.243191 0.246816 0.261202 0.256210 0.256130 0.259684 0.235622 0.239151</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 Cl Cl C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.051609 -0.053758 -0.055785 -0.038899 0.515342 0.578722 -0.247796 -0.152036 -0.128015 -0.362240 -0.098091 0.036746 0.029644 0.028010 -0.001541 -0.111990 0.010078</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">8.10580661e-01 -1.17395357e+00 -6.01224861e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33795131e+02 -1.28609478e+01 1.98115064e+02 1.06187472e+01 1.78058320e+01 1.37026164e+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">-9.3700 -3.6751 -0.8056 -0.0020 -0.0015 -0.0013 20.9520 27.7208 43.1710</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">20.9382 27.6719 43.1538 51.2178 65.9024 114.3560 141.0254 157.7933 168.1485 187.2420 250.4893 294.3427 308.2027 337.2341 386.7039 403.1696 408.1244 446.6426 476.1686 492.5447 505.3936 562.4354 621.0844 625.2627 641.5847 671.0669 723.4468 731.8691 756.0549 763.9761 805.7029 829.5073 850.9325 872.5579 889.8522 950.4325 955.5467 966.8430 991.5544 1000.0921 1011.6135 1030.4630 1040.8048 1076.0253 1099.1344 1118.7599 1140.2546 1171.2734 1183.6428 1190.6166 1199.2357 1225.9406 1249.8985 1291.0965 1297.1820 1334.0296 1370.3036 1382.9362 1400.0150 1425.0603 1447.8873 1455.9821 1481.3471 1573.0683 1587.8555 1599.5362 1603.1579 3015.5119 3058.9267 3132.1047 3137.2112 3140.1473 3144.0165 3149.1748 3162.9032 3170.8313 3173.8965 3177.0911</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">9.2510 10.1863 5.2026 8.3225 5.7247 11.4301 5.2170 8.7528 9.5611 3.6221 5.1118 5.1037 5.5545 7.1811 7.6816 5.6695 2.8787 3.5210 4.4170 3.7179 4.4826 3.9449 5.2310 6.0105 3.8292 5.7938 4.0425 3.9090 3.0023 1.2871 2.0968 1.2605 2.0401 1.4226 1.9589 1.3683 1.3780 1.3776 1.3490 4.2397 6.9552 3.7334 2.2608 2.6414 1.3025 1.7222 1.3079 1.2027 1.9128 1.1368 1.6344 1.3754 1.5052 1.3386 1.2759 1.7357 6.9741 5.3756 2.3270 2.1602 1.1245 2.3372 2.4122 6.0654 7.2428 6.7643 6.3339 1.0829 1.0575 1.0900 1.0858 1.1026 1.0947 1.0904 1.0952 1.0952 1.0963 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0024 0.0046 0.0057 0.0129 0.0146 0.0881 0.0611 0.1284 0.1593 0.0748 0.1890 0.2605 0.3109 0.4812 0.6768 0.5430 0.2825 0.4138 0.5901 0.5314 0.6746 0.7352 1.1889 1.3845 0.9287 1.5373 1.2466 1.2336 1.0112 0.4426 0.8020 0.5110 0.8703 0.6381 0.9139 0.7282 0.7413 0.7587 0.7814 2.4984 4.1936 2.3357 1.4430 1.8019 0.9271 1.2700 1.0019 0.9721 1.5790 0.9495 1.3849 1.2179 1.3855 1.3146 1.2649 1.8200 7.7156 6.0573 2.6872 2.5847 1.3889 2.9192 3.1187 8.8431 10.7592 10.1968 9.5912 5.8016 5.8301 6.3004 6.2964 6.4060 6.3753 6.3712 6.4555 6.4876 6.5068 6.5408</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.3230 0.2650 0.1946 0.1735 0.0418 0.6898 0.1919 0.0387 2.8310 0.4179 1.9953 1.4413 0.1544 3.6899 7.7883 3.3056 0.3681 14.3899 4.3680 10.6260 17.5921 49.3410 5.4380 4.3121 11.5836 14.6007 8.0066 12.7895 8.2875 71.9130 19.1612 0.1535 32.2065 3.6314 20.5857 0.3022 1.4652 0.1615 0.8401 43.2539 46.1382 3.5917 11.7106 43.8840 4.9876 9.0197 7.2994 1.8954 0.6754 1.0734 14.8379 10.4202 12.4060 12.2335 2.7434 2.1085 4.5843 0.5355 5.7891 26.1496 24.5075 32.3203 74.4518 11.8968 2.7567 1.9566 9.5697 1.2087 8.5780 6.9125 0.4414 6.8956 5.5470 4.6287 11.9524 6.3672 0.2385 15.2454</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">53 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.04 -0.06 0.08 0.13 0.16 -0.23 -0.04 0.14 -0.09 0.01 -0.04 0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 0.01 -0.02 0.04 -0.07 0.13 0.03 0.07 -0.13 -0.08 0.07 0.04 -0.08 -0.02 -0.14 0.14 -0.08 0.18 0.01 0.06 -0.09 -0.11 0.08 0.05 -0.06 -0.02 -0.14 0.16 -0.02 0.07 -0.06 0.04 -0.05 0.06 0.00 -0.06 0.02 0.02 -0.01 0.03 0.01 0.00 0.06 -0.12 0.22 0.09 0.13 -0.25 -0.13 -0.06 -0.21 0.22 -0.14 0.30 0.05 0.11 -0.17 -0.17 0.12 0.12 -0.14 -0.05 -0.21 0.26 0.04 -0.05 0.08 0.11 0.06 0.03 0.01 0.14 -0.17 0.00 -0.24 -0.07 -0.07 0.03 0.00 -0.07 0.03 0.00 -0.09 0.01 0.03 -0.05 0.01 -0.03 -0.02 -0.12 -0.05 -0.10 0.12 0.05 -0.06 0.04 -0.03 -0.14 -0.06 0.13 0.00 -0.19 -0.07 -0.08 0.05 0.03 -0.09 0.01 0.02 -0.17 -0.10 0.18 -0.03 -0.11 -0.03 -0.14 -0.07 0.13 -0.06 0.05 -0.01 -0.12 0.02 -0.01 -0.04 -0.06 -0.08 0.00 -0.19 -0.09 -0.14 0.23 0.10 -0.16 -0.09 0.17 0.03 -0.31 -0.12 -0.11 0.12 0.07 -0.06 0.04 -0.02 -0.21 -0.15 0.26 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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.9602699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11Cl2I/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
