<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.8530"
                        y3="2.0366"
                        z3="0.2883"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.8116"
                        y3="-1.0416"
                        z3="0.0205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7560"
                        y3="-0.6589"
                        z3="0.3614"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.4523"
                        y3="1.4277"
                        z3="-0.5621"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5742"
                        y3="0.0348"
                        z3="-0.0961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3711"
                        y3="1.0489"
                        z3="0.0582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1605"
                        y3="-1.2922"
                        z3="-0.2126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7298"
                        y3="0.7361"
                        z3="0.0958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1982"
                        y3="-1.6052"
                        z3="-0.1748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1434"
                        y3="-0.5909"
                        z3="-0.0208"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9909"
                        y3="0.3610"
                        z3="-0.1351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.1731"
                        y3="-0.4562"
                        z3="0.3773"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0477"
                        y3="2.0835"
                        z3="0.1521"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8731"
                        y3="-2.1020"
                        z3="-0.3460"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5032"
                        y3="-2.6444"
                        z3="-0.2695"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.5443"
                        y3="-0.3102"
                        z3="-0.6413"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.6403"
                        y3="-1.3504"
                        z3="0.7980"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.4239"
                        y3="0.4025"
                        z3="1.0070"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/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-22875.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=000076193.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 10 11 12 11 6 7 11 8 13 9 14 10 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7291 1.7285 1.3682 1.4316 1.2382 1.3949 1.3949 1.4543 1.3947 1.088 1.3948 1.0869 1.3948 1.395 1.0872 1.0939 1.0931 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 6 6 7 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 7 11 11 8 13 13 9 14 14 6 10 10 10 15 15 8 9 9 4 5 5 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">116.8724 119.9916 120.0037 120.0046 120.0064 119.9613 120.032 120.009 121.6414 118.3454 117.8467 122.1556 119.9977 119.9912 119.0406 120.968 122.157 117.8389 120.0041 123.9827 111.5802 124.4371 110.1481 108.1512 110.1489 108.8153 110.6967 108.8197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">12 12 11 11 11 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 1 1 6 6 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">11 11 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">4 5 16 17 18 8 13 8 13 9 14 9 14 3 4 3 4 1 10 1 10 10 15 10 15 2 9 2 9 2 8 2 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">-0.0083 -179.9412 -61.2089 179.9869 61.177 -0.0092 179.8119 -179.991 -0.1698 -0.0012 179.239 179.9806 -0.7792 149.9134 -30.0192 -30.0684 149.9991 -179.971 0.0047 0.208 -179.8163 0.0161 179.8512 -179.249 0.5862 -0.1056 179.9848 179.9198 0.0102 -179.934 -0.0206 0.2341 -179.8525</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 21178 LenC2= 3803 LenP2D= 12807.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 148 RedAO= T EigKep= 5.61D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 89</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="48">0.00504 0.01274 0.01927 0.02119 0.02126 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02180 0.05882 0.10267 0.10751 0.13945 0.16000 0.16030 0.16070 0.16218 0.16313 0.20345 0.22838 0.24102 0.24681 0.24995 0.25000 0.25013 0.25296 0.26993 0.29942 0.32636 0.34360 0.34443 0.34589 0.35073 0.35186 0.35340 0.39418 0.40333 0.42380 0.42763 0.46453 0.46504 0.46893 0.50276 0.51842 0.89601</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.03814119D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042301 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="79">3.41864 3.41363 2.63946 2.80239 2.37144 2.67751 2.67935 2.82018 2.65609 2.06742 2.66079 2.06430 2.67126 2.66841 2.06631 2.08379 2.07632 2.08380 2.01317 2.09469 2.05222 2.13627 2.09182 2.08184 2.10952 2.09262 2.08696 2.10360 2.07173 2.11543 2.09603 2.09342 2.10901 2.08075 2.11623 2.06916 2.09779 2.14632 1.95140 2.18547 1.92255 1.82875 1.92219 1.94151 1.90627 1.94167 0.00134 -3.14027 -1.05264 3.14081 1.05109 -0.00009 3.14108 -3.14075 0.00042 -0.00011 3.14143 3.14051 -0.00114 3.13939 -0.00222 -0.00124 3.14033 -3.14126 0.00023 0.00076 -3.14093 0.00016 -3.14128 -3.14138 0.00037 0.00043 3.14131 -3.14106 -0.00018 3.14088 -0.00002 -0.00086 3.14143</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="79">0.00005 0.00004 -0.00003 -0.00023 0.00026 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00020 0.00004 0.00003 0.00006 -0.00001 0.00005 0.00007 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00005 -0.00003 -0.00002 0.00005 0.00007 -0.00002 -0.00005 0.00006 0.00001 -0.00007 -0.00003 0.00008 -0.00004 0.00007 -0.00008 0.00000 0.00005 -0.00002 0.00009 0.00000 -0.00010 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="79">-0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00006 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00003 0.00005 0.00005 0.00000 0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="79">-0.00001 -0.00002 -0.00010 -0.00062 0.00027 -0.00007 0.00004 0.00004 0.00003 0.00005 -0.00005 0.00004 0.00040 0.00006 0.00007 0.00015 -0.00004 0.00014 0.00033 0.00007 -0.00012 0.00005 0.00017 0.00016 -0.00032 -0.00018 -0.00007 0.00026 0.00024 -0.00007 -0.00017 0.00027 0.00007 -0.00034 -0.00013 0.00028 -0.00015 0.00022 -0.00021 -0.00001 0.00032 0.00001 0.00053 -0.00005 -0.00064 -0.00013 -0.00050 -0.00006 0.00046 0.00034 0.00021 0.00011 0.00041 -0.00028 0.00002 0.00008 0.00016 0.00049 0.00057 0.00017 0.00063 -0.00023 0.00023 -0.00017 -0.00023 -0.00048 -0.00054 -0.00014 -0.00029 -0.00022 -0.00037 -0.00018 0.00011 -0.00012 0.00017 0.00030 0.00002 0.00045 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="79">-0.00005 -0.00006 -0.00012 -0.00065 0.00026 -0.00007 0.00003 0.00001 0.00004 0.00005 -0.00004 0.00004 0.00040 0.00006 0.00007 0.00015 -0.00004 0.00014 0.00033 0.00007 -0.00009 0.00002 0.00017 0.00015 -0.00032 -0.00018 -0.00006 0.00024 0.00023 -0.00006 -0.00017 0.00027 0.00005 -0.00032 -0.00012 0.00028 -0.00015 0.00026 -0.00025 -0.00001 0.00033 -0.00001 0.00054 -0.00006 -0.00061 -0.00014 -0.00046 -0.00001 0.00043 0.00034 0.00023 0.00008 0.00035 -0.00026 0.00001 0.00010 0.00014 0.00045 0.00049 0.00015 0.00060 -0.00020 0.00026 -0.00015 -0.00021 -0.00043 -0.00048 -0.00015 -0.00029 -0.00018 -0.00032 -0.00019 0.00010 -0.00013 0.00016 0.00030 0.00001 0.00044 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="79">3.41859 3.41357 2.63934 2.80174 2.37170 2.67745 2.67938 2.82019 2.65614 2.06747 2.66075 2.06435 2.67167 2.66847 2.06638 2.08393 2.07628 2.08394 2.01350 2.09476 2.05214 2.13629 2.09199 2.08199 2.10920 2.09244 2.08691 2.10384 2.07196 2.11536 2.09586 2.09369 2.10906 2.08043 2.11611 2.06944 2.09764 2.14658 1.95114 2.18546 1.92289 1.82874 1.92273 1.94146 1.90565 1.94153 0.00089 -3.14028 -1.05221 3.14115 1.05132 -0.00001 3.14143 -3.14100 0.00044 0.00000 3.14157 3.14096 -0.00066 3.13954 -0.00162 -0.00144 3.14059 -3.14141 0.00002 0.00033 -3.14142 0.00001 -3.14157 -3.14156 0.00004 0.00024 3.14142 -3.14118 -0.00001 3.14118 0.00000 -0.00043 3.14158</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">0.000261 0.000056 0.001409 0.000423</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">-3.728264e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 10 11 12 11 6 7 11 8 13 9 14 10 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8091 1.8064 1.3967 1.483 1.2549 1.4169 1.4179 1.4924 1.4055 1.094 1.408 1.0924 1.4136 1.4121 1.0934 1.1027 1.0987 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 6 6 7 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 7 11 11 8 13 13 9 14 14 6 10 10 10 15 15 8 9 9 4 5 5 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">115.3462 120.0171 117.5838 122.3991 119.8526 119.2807 120.8667 119.8982 119.5742 120.5276 118.7013 121.2051 120.0935 119.944 120.8376 119.2184 121.2511 118.5543 120.1945 122.975 111.8068 125.2182 110.1542 104.7799 110.1335 111.2406 109.221 111.2493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">12 12 11 11 11 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 1 1 6 6 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 11 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">4 5 16 17 18 8 13 8 13 9 14 9 14 3 4 3 4 1 10 1 10 10 15 10 15 2 9 2 9 2 8 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">0.0769 -179.9242 -60.312 179.9553 60.2229 -0.0051 179.9707 -179.9516 0.0242 -0.0061 179.9906 179.9378 -0.0655 179.8739 -0.1272 -0.0712 179.9277 -179.981 0.0133 0.0436 -179.9622 0.0091 -179.9822 -179.9876 0.0212 0.0247 179.9838 -179.9693 -0.0102 179.9592 -0.001 -0.0494</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-2.8530"
                                 y3="2.0366"
                                 z3="0.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.8116"
                                 y3="-1.0416"
                                 z3="0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.7560"
                                 y3="-0.6589"
                                 z3="0.3614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.4523"
                                 y3="1.4277"
                                 z3="-0.5621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5742"
                                 y3="0.0348"
                                 z3="-0.0961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3711"
                                 y3="1.0489"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1605"
                                 y3="-1.2922"
                                 z3="-0.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7298"
                                 y3="0.7361"
                                 z3="0.0958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1982"
                                 y3="-1.6052"
                                 z3="-0.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1434"
                                 y3="-0.5909"
                                 z3="-0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9909"
                                 y3="0.3610"
                                 z3="-0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.1731"
                                 y3="-0.4562"
                                 z3="0.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.0477"
                                 y3="2.0835"
                                 z3="0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8731"
                                 y3="-2.1020"
                                 z3="-0.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.5032"
                                 y3="-2.6444"
                                 z3="-0.2695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.5443"
                                 y3="-0.3102"
                                 z3="-0.6413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.6403"
                                 y3="-1.3504"
                                 z3="0.7980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.4239"
                                 y3="0.4025"
                                 z3="1.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">0.74382 1.22403 0.97460 1.00959 1.09221 0.91929 1.79537 1.79109 1.80209 0.22732 0.22778 0.22749 0.83626 0.78096 0.91379 0.76373 0.68739 0.94940 0.74382 1.22403 0.97458 1.00966 1.09211 0.91909 1.78414 1.80227 1.80213 0.22823 0.22684 0.22749 0.69349 0.92352 0.91430 0.54197 0.90062 0.95107 1.13229 0.85938 0.94667 0.87135 1.02070 1.19342 1.24257 0.17262 0.37116 0.44222 1.13250 0.85918 0.97422 0.85577 1.28417 1.07318 1.03042 0.40691 0.26094 0.35721 1.17426 0.81389 0.76010 0.39456 0.90844 0.93660 0.80903 -0.08905 -0.25079 0.21418 1.17434 0.81394 0.75281 0.54133 0.90437 0.96452 0.76416 0.03337 0.20854 0.20176 1.17436 0.81399 0.75573 0.54303 0.93956 0.93728 0.75223 0.09885 0.11261 0.22053 1.17432 0.81391 0.74473 0.62539 0.89909 0.85948 0.85267 0.00370 -0.11911 0.24313 1.17435 0.81405 0.75436 0.49769 0.91964 0.93998 0.77463 -0.04535 0.13543 0.22217 1.17435 0.81391 0.74948 0.61864 0.81669 0.94215 0.84399 -0.02392 -0.04943 0.23785 1.17451 0.81385 0.80507 0.20884 0.91641 0.81817 0.76087 0.07198 0.11446 0.15742 1.17428 0.81435 0.75157 0.65635 0.69223 0.98630 0.98825 0.05238 0.19842 0.19924 0.50936 0.19753 0.51438 0.21332 0.51398 0.22121 0.51389 0.24325 0.51570 0.24652 0.51372 0.24324</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1482 -2.5873 0.5808</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.4820 -81.3363 -84.0606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4661 3.0915 3.2249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4776 -0.3767 -3.1009 -4.4661 3.0915 3.2249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">196.6919 -30.5135 -7.2392 29.8924 -28.4883 8.1607 43.3640 -4.7599 -0.5550 5.5717</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3143.7597 -785.6903 -125.0372 -28.8911 56.0362 29.5004 -2.0918 10.0508 -14.0495 -723.0257 -587.5511 -164.7423 7.5601 14.3305 12.0586</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="Cl"
                                 id="a1"
                                 x3="-2.947603"
                                 y3="2.113461"
                                 z3="-0.102644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.944202"
                                 y3="-1.019434"
                                 z3="-0.155195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.835402"
                                 y3="-0.744638"
                                 z3="0.124297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.446765"
                                 y3="1.553739"
                                 z3="0.113511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.563581"
                                 y3="0.001663"
                                 z3="0.031538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.388024"
                                 y3="1.05086"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.131718"
                                 y3="-1.348629"
                                 z3="0.008908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.759754"
                                 y3="0.749689"
                                 z3="-0.059442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.243658"
                                 y3="-1.64476"
                                 z3="-0.047603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.189457"
                                 y3="-0.596803"
                                 z3="-0.081797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.006208"
                                 y3="0.378891"
                                 z3="0.092442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.28925"
                                 y3="-0.459087"
                                 z3="0.187226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.041459"
                                 y3="2.088386"
                                 z3="0.015651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.871614"
                                 y3="-2.151837"
                                 z3="0.035515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.593736"
                                 y3="-2.680493"
                                 z3="-0.065427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.601358"
                                 y3="0.11999"
                                 z3="-0.697754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.768531"
                                 y3="-1.447619"
                                 z3="0.205404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.524067"
                                 y3="0.115723"
                                 z3="1.098489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.288009 0.000000 6.454718 6.790925 0.000000 5.427635 6.894772 2.331028 0.000000 4.099526 4.625756 2.393061 2.441729 0.000000 2.773181 4.117735 3.691944 2.881396 1.416880 0.000000 4.634731 4.092484 2.772729 3.714044 1.417853 2.455162 0.000000 1.809067 2.812611 4.835518 4.286165 2.442480 1.405544 2.825824 0.000000 4.126825 2.774085 4.180730 4.886264 2.446035 2.828513 1.408030 2.449466 0.000000 2.814383 1.806415 5.031257 5.114443 2.819615 2.442580 2.441583 1.413572 1.412062 0.000000 5.252337 6.117518 1.396744 1.254911 1.492375 2.488566 2.550493 3.787219 3.830980 4.311142 0.000000 7.685966 8.259599 1.482960 2.729772 3.757278 4.918632 4.255367 6.173527 5.663394 6.485752 2.433818 0.000000 2.908660 4.991908 4.039079 2.546896 2.172727 1.094033 3.441382 2.179516 3.922457 3.440005 2.668560 5.027335 0.000000 5.726978 4.950838 2.417551 4.027217 2.175422 3.441719 1.092381 3.918159 2.176790 3.435411 2.774009 3.816890 4.337464 0.000000 4.981600 2.879560 4.837437 5.855458 3.443455 3.921819 2.180959 3.434203 1.093442 2.167237 4.726981 6.293489 5.015810 2.523414 0.000000 7.830383 8.638244 2.131184 2.712205 4.104815 5.122829 4.757509 6.423994 6.140134 6.856264 2.725113 1.102692 5.093061 4.428303 6.828011 0.000000 8.503817 8.730698 2.058579 3.795680 4.451095 5.733743 4.642030 6.893244 6.020739 7.015694 3.313506 1.098743 5.972883 3.963678 6.486276 1.816876 0.000000 7.826847 8.635501 2.130929 2.711688 4.103272 5.120155 4.756494 6.420990 6.138361 6.853625 2.724151 1.102700 5.089986 4.428561 6.826495 1.797910 1.816976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4918335 0.3472372 0.2821874</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 21178 LenC2= 3791 LenP2D= 12690.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 148 RedAO= T EigKep= 6.45D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">0</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">-1378.01407987137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.94655510835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067524763024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.14837314057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201818032220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.07957991374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068793226822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.23903587782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159455964072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25445630161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015420423795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25623433943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001778037818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25640499556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170656128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25641475300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009757438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25641752329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002770298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648908946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071566163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648918843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648904946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648930262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648932626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648932672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648932683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648932684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25648932685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1378.25648933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.374383851270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.921496895549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.336426759096e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   402653184 MDV=   341775260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775260 LenY=   341752915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</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">8.45185607e-01 -1.01792902e+00 2.28521464e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026727992 0.027133066 0.004385283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037481955 -0.007487163 0.001210605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010143813 -0.021314115 0.007417303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013799516 0.023726938 -0.005959060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003004344 -0.005693437 0.002471579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920437 0.008985861 -0.000887778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003278423 -0.016447555 -0.001046780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017230604 -0.007489515 -0.001731042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624373 -0.008279274 -0.002080316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014803932 -0.002739141 -0.000673845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822089 0.002906227 -0.001481784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020928405 0.000727502 0.000363954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001557092 0.003739234 -0.000545962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005360498 -0.000439026 0.000990776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004594152 -0.003108442 -0.000343309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028884 0.004684773 -0.005148343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401674 -0.005845522 0.002481803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003200700 0.006939589 0.000576918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037481955</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010670120</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">0</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">-1378.27064331339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27096975033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326436945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27094882341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020926918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27097467623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025852816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27097477234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100971418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034941839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100981792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100960008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100992158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100993659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100993736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100993747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100993750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27100993749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1378.27100994</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">1.373542642602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.886078677459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319287458004e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   402653184 MDV=   341775260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775260 LenY=   341752915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-100.724618 -100.720643 -18.821552 -18.772720 -10.043566 -9.997462 -9.994285 -9.961441 -9.952242 -9.944955 -9.944617 -9.940756 -9.203529 -9.199544 -7.029630 -7.025743 -7.015615 -7.014764 -7.011494 -7.010820 -1.021367 -0.943227 -0.849076 -0.794277 -0.786795 -0.714596 -0.698987 -0.664631 -0.591378 -0.581024 -0.526180 -0.493800 -0.459377 -0.448741 -0.436581 -0.425692 -0.413774 -0.408210 -0.391227 -0.390800 -0.367556 -0.361424 -0.349411 -0.318047 -0.313126 -0.305846 -0.294670 -0.275641 -0.270933 -0.251165 -0.243107 -0.238867 -0.104954 -0.070490 -0.055505 -0.016995 0.003035 0.032243 0.080518 0.083934 0.102182 0.133311 0.140566 0.148290 0.163260 0.168068 0.176241 0.198521 0.206539 0.213758 0.228959 0.249167 0.253115 0.266499 0.288580 0.289989 0.294072 0.312553 0.321683 0.333400 0.341320 0.348119 0.370099 0.373777 0.375106 0.383028 0.391466 0.426786 0.433854 0.439098 0.478034 0.483938 0.495026 0.507295 0.530289 0.589241 0.603497 0.611440 0.639191 0.652310 0.663238 0.691359 0.706841 0.710311 0.722065 0.727940 0.789150 0.810905 0.817833 0.839168 0.853408 0.899398 0.907034 0.933502 0.950467 1.006540 1.028833 1.034330 1.065957 1.078945 1.098512 1.161007 1.201645 1.241066 1.293564 1.417474 1.647049 1.724367 5.839907 5.841910 5.876333 5.880613 5.904502 5.941286 8.730048 8.891016 22.217126 22.445359 22.495535 22.532359 22.564997 22.628023 22.669624 22.748894 41.494106 41.540046 217.625529 217.803974</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">137.016858 137.016857 29.116050 29.117070 15.956317 15.956070 15.955662 15.958480 15.953742 15.954564 15.953668 15.954510 21.398248 21.398269 20.478753 20.478669 20.497661 20.498288 20.497828 20.498254 2.487264 2.816900 1.928144 2.707441 2.129425 1.960467 1.993770 1.856576 1.764931 1.635758 1.776049 1.531832 1.621685 1.729061 1.304443 1.637248 1.843175 1.916517 1.622468 1.100217 1.403414 1.860702 1.597674 2.164808 1.972489 1.687889 2.284930 2.544905 2.283124 1.599986 2.460785 1.891425 1.870640 1.505819 2.670286 2.073582 2.983639 2.056756 1.898491 1.213517 1.367764 1.401017 1.609133 1.992781 1.097323 1.185587 1.575521 1.186498 2.064768 1.192732 1.404262 1.274724 1.586763 2.226753 1.657401 1.338201 1.618141 1.366626 1.550371 1.940303 1.905179 1.737487 1.525627 2.072676 1.484985 2.450308 2.295192 2.492886 1.547117 2.035044 1.902177 1.559505 2.686868 2.697807 2.785106 2.845109 2.709621 2.710534 2.981152 3.199448 2.511336 2.778469 3.151618 2.655566 2.785083 2.614671 2.906574 2.705045 2.608421 2.955111 2.867838 2.917321 2.833563 3.056541 2.941781 2.945409 3.122192 2.506565 2.662699 3.111800 3.085890 3.486716 3.120047 3.091638 2.880209 3.056995 5.059221 5.414307 16.524723 16.519096 16.514794 16.576590 16.579147 16.511820 34.832446 34.909541 57.409458 57.409139 57.391053 57.405080 57.403846 57.390188 57.397537 57.382934 105.848920 105.840434 561.850347 562.044930</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.373542642602D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT720.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 09:40:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.033791 0.040659 -0.252389 -0.234495 0.328783 -0.359146 -0.348169 -0.097327 -0.186943 -0.123715 0.158420 -0.513370 0.293104 0.272304 0.264807 0.242865 0.237775 0.243047</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="47">-9.99746 -9.99428 -9.96144 -9.95224 -9.94495 -9.94462 -9.94076 -9.20353 -9.19954 -7.02963 -7.02574 -7.01562 -7.01476 -7.01149 -7.01082 -1.02137 -0.94323 -0.84908 -0.79428 -0.78679 -0.71460 -0.69899 -0.66463 -0.59138 -0.58102 -0.52618 -0.49380 -0.45938 -0.44874 -0.43658 -0.42569 -0.41377 -0.40821 -0.39123 -0.39080 -0.36756 -0.36142 -0.34941 -0.31805 -0.31313 -0.30585 -0.29467 -0.27564 -0.27093 -0.25117 -0.24311 -0.23887</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.10495 -0.07049 -0.05550 -0.01699 0.00304 0.03224 0.08052 0.08393 0.10218 0.13331 0.14057 0.14829 0.16326 0.16807 0.17624 0.19852 0.20654 0.21376 0.22896 0.24917 0.25312 0.26650 0.28858 0.28999 0.29407 0.31255 0.32168 0.33340 0.34132 0.34812 0.37010 0.37378 0.37511 0.38303 0.39147 0.42679 0.43385 0.43910 0.47803 0.48394 0.49503 0.50730 0.53029 0.58924 0.60350 0.61144 0.63919 0.65231 0.66324 0.69136 0.70684 0.71031 0.72207 0.72794 0.78915 0.81090 0.81783 0.83917 0.85341 0.89940 0.90703 0.93350 0.95047 1.00654 1.02883 1.03433 1.06596 1.07895 1.09851 1.16101 1.20164 1.24107 1.29356 1.41747 1.64705 1.72437 5.83991 5.84191 5.87633 5.88061 5.90450 5.94129 8.73005 8.89102 22.21713 22.44536 22.49553 22.53236 22.56500 22.62802 22.66962 22.74889 41.49411 41.54005 217.62553 217.80397</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-100.72462 -100.72064 -18.82155 -18.77272 -10.04357 -9.99746 -9.99428 -9.96144 -9.95224 -9.94495 -9.94462 -9.94076 -9.20353 -9.19954 -7.02963 -7.02574 -7.01562 -7.01476 -7.01149 -7.01082 -1.02137 -0.94323 -0.84908 -0.79428 -0.78679 -0.71460 -0.69899 -0.66463 -0.59138 -0.58102 -0.52618 -0.49380 -0.45938 -0.44874 -0.43658 -0.42569 -0.41377 -0.40821 -0.39123 -0.39080 -0.36756 -0.36142 -0.34941 -0.31805 -0.31313 -0.30585 -0.29467 -0.27564 -0.27093 -0.25117 -0.24311 -0.23887 -0.10495 -0.07049 -0.05550 -0.01699 0.00304 0.03224 0.08052 0.08393 0.10218 0.13331 0.14057 0.14829 0.16326 0.16807 0.17624 0.19852 0.20654 0.21376 0.22896 0.24917 0.25312 0.26650 0.28858 0.28999 0.29407 0.31255 0.32168 0.33340 0.34132 0.34812 0.37010 0.37378 0.37511 0.38303 0.39147 0.42679 0.43385 0.43910 0.47803 0.48394 0.49503 0.50730 0.53029 0.58924 0.60350 0.61144 0.63919 0.65231 0.66324 0.69136 0.70684 0.71031 0.72207 0.72794 0.78915 0.81090 0.81783 0.83917 0.85341 0.89940 0.90703 0.93350 0.95047 1.00654 1.02883 1.03433 1.06596 1.07895 1.09851 1.16101 1.20164 1.24107 1.29356 1.41747 1.64705 1.72437 5.83991 5.84191 5.87633 5.88061 5.90450 5.94129 8.73005 8.89102 22.21713 22.44536 22.49553 22.53236 22.56500 22.62802 22.66962 22.74889 41.49411 41.54005 217.62553 217.80397</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">-0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.11684 0.00000 -0.00140 0.00000 0.00000 0.00000 0.00003 0.00002 0.00006 0.01275 -0.01809 0.02004 0.00160 0.01601 0.00602 0.00052 -0.00698 0.00672 0.00570 -0.00036 -0.00140 -0.00001 0.00593 -0.00291 -0.00542 0.00047 -0.00001 0.00000 -0.00129 -0.00152 0.00008 0.00000 0.00000 -0.00059 -0.00066 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00001 -0.00720 -0.00002 -0.00787 0.00168 -0.00001 -0.00080 -0.00262 -0.00169 -0.00041 0.00023 0.00002 0.00473 -0.00198 -0.00311 0.00522 0.00002 0.00152 -0.00001 0.00042 -0.00006 0.00491 -0.00005 0.00015 0.00000 -0.00013 0.00332 0.00521 -0.00140 -0.00001 -0.00438 -0.00003 -0.00033 -0.00289 -0.00735 -0.00003 0.00314 0.00343 -0.00003 -0.00625 0.00478 0.00944 -0.00132 -0.00287 -0.00150 0.00111 0.00000 0.00088 0.00001 0.00000 -0.00190 0.00091 0.00090 -0.00149 0.00001 -0.00072 0.00239 -0.00046 -0.00712 0.00976 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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1378.2710099</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.501E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.882E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7258354,-0.8108335,-1.9150018,-2.8906428,0.2156414,-0.1275364</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0056144 -1.086511 0.039263</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.94760346"
                        y3="2.11346058"
                        z3="-0.10264448">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000052377 0.000016354 -0.000000174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048515 0.000015920 0.000007532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000178446 0.000047803 0.000024892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000060946 0.000256454 0.000027660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046764 -0.000019593 0.000039529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000087478 -0.000095275 0.000017252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028778 -0.000094352 -0.000014016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000064624 0.000237929 0.000002151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000136855 0.000099625 0.000018114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000096246 -0.000248168 -0.000022887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001849 -0.000212060 -0.000078636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000341058 -0.000176651 -0.000011553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029904 0.000030476 -0.000023817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038650 0.000005462 0.000023675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000040217 -0.000018752 -0.000014547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000054802 0.000074639 -0.000006812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010385 0.000013878 0.000004912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000074292 0.000066311 0.000006725</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.94420233"
                        y3="-1.01943425"
                        z3="-0.1551948"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.83540232"
                        y3="-0.74463818"
                        z3="0.12429665"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.44676455"
                        y3="1.55373869"
                        z3="0.11351113"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.56358136"
                        y3="0.00166272"
                        z3="0.03153794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38802357"
                        y3="1.05086015"
                        z3="-0.0028191"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13171825"
                        y3="-1.34862931"
                        z3="0.0089084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.75975404"
                        y3="0.74968928"
                        z3="-0.05944194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24365817"
                        y3="-1.64475994"
                        z3="-0.04760345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18945721"
                        y3="-0.59680315"
                        z3="-0.0817966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00620811"
                        y3="0.37889051"
                        z3="0.09244169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.28924977"
                        y3="-0.45908723"
                        z3="0.18722567"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.04145856"
                        y3="2.0883863"
                        z3="0.01565146"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.87161434"
                        y3="-2.15183717"
                        z3="0.03551494"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.59373625"
                        y3="-2.68049324"
                        z3="-0.06542659"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.60135761"
                        y3="0.1199897"
                        z3="-0.69775376"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.76853078"
                        y3="-1.44761885"
                        z3="0.20540371"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.52406651"
                        y3="0.1157234"
                        z3="1.09848913"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6Cl2O2)]</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="Cl"
                        id="a1"
                        x3="-2.9476"
                        y3="2.11346"
                        z3="-0.10264"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.9442"
                        y3="-1.01943"
                        z3="-0.1552"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.8354"
                        y3="-0.74464"
                        z3="0.1243"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.44677"
                        y3="1.55374"
                        z3="0.11351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.56358"
                        y3="0.00166"
                        z3="0.03154"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38802"
                        y3="1.05086"
                        z3="-0.00282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13172"
                        y3="-1.34863"
                        z3="0.00891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.75975"
                        y3="0.74969"
                        z3="-0.05944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24366"
                        y3="-1.64476"
                        z3="-0.0476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18946"
                        y3="-0.5968"
                        z3="-0.0818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00621"
                        y3="0.37889"
                        z3="0.09244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.28925"
                        y3="-0.45909"
                        z3="0.18723"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.04146"
                        y3="2.08839"
                        z3="0.01565"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.87161"
                        y3="-2.15184"
                        z3="0.03552"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.59374"
                        y3="-2.68049"
                        z3="-0.06543"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.60136"
                        y3="0.11999"
                        z3="-0.69775"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.76853"
                        y3="-1.44762"
                        z3="0.2054"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.52407"
                        y3="0.11572"
                        z3="1.09849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/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-20570.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=000076193-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">000076193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000339 0.000104 0.005940 0.001996</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">-7.487058e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">814.9775861666</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="Cl"
                                 id="a1"
                                 x3="-2.947603"
                                 y3="2.113461"
                                 z3="-0.102644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.944202"
                                 y3="-1.019434"
                                 z3="-0.155195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.835402"
                                 y3="-0.744638"
                                 z3="0.124297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.446765"
                                 y3="1.553739"
                                 z3="0.113511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.563581"
                                 y3="0.001663"
                                 z3="0.031538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.388024"
                                 y3="1.05086"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.131718"
                                 y3="-1.348629"
                                 z3="0.008908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.759754"
                                 y3="0.749689"
                                 z3="-0.059442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.243658"
                                 y3="-1.64476"
                                 z3="-0.047603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.189457"
                                 y3="-0.596803"
                                 z3="-0.081797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.006208"
                                 y3="0.378891"
                                 z3="0.092442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.28925"
                                 y3="-0.459087"
                                 z3="0.187226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.041459"
                                 y3="2.088386"
                                 z3="0.015651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.871614"
                                 y3="-2.151837"
                                 z3="0.035515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.593736"
                                 y3="-2.680493"
                                 z3="-0.065427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.601358"
                                 y3="0.11999"
                                 z3="-0.697754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.768531"
                                 y3="-1.447619"
                                 z3="0.205404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.524067"
                                 y3="0.115723"
                                 z3="1.098489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.288009 0.000000 6.454718 6.790925 0.000000 5.427635 6.894772 2.331028 0.000000 4.099525 4.625756 2.393061 2.441729 0.000000 2.773181 4.117735 3.691943 2.881397 1.416879 0.000000 4.634731 4.092484 2.772729 3.714044 1.417853 2.455161 0.000000 1.809068 2.812611 4.835518 4.286165 2.442479 1.405544 2.825823 0.000000 4.126825 2.774085 4.180730 4.886264 2.446035 2.828512 1.408029 2.449466 0.000000 2.814383 1.806415 5.031256 5.114443 2.819614 2.442579 2.441582 1.413572 1.412062 0.000000 5.252336 6.117517 1.396744 1.254911 1.492375 2.488567 2.550493 3.787219 3.830980 4.311142 0.000000 7.685966 8.259599 1.482961 2.729772 3.757278 4.918633 4.255368 6.173527 5.663394 6.485752 2.433818 0.000000 2.908659 4.991907 4.039079 2.546897 2.172726 1.094033 3.441382 2.179515 3.922456 3.440005 2.668560 5.027335 0.000000 5.726978 4.950837 2.417551 4.027217 2.175422 3.441718 1.092381 3.918159 2.176789 3.435411 2.774009 3.816891 4.337463 0.000000 4.981600 2.879560 4.837437 5.855458 3.443455 3.921818 2.180958 3.434202 1.093442 2.167237 4.726981 6.293489 5.015809 2.523414 0.000000 7.830383 8.638244 2.131185 2.712205 4.104816 5.122830 4.757509 6.423995 6.140134 6.856265 2.725113 1.102693 5.093062 4.428303 6.828011 0.000000 8.503817 8.730698 2.058579 3.795681 4.451096 5.733743 4.642030 6.893244 6.020739 7.015694 3.313507 1.098743 5.972884 3.963679 6.486275 1.816876 0.000000 7.826847 8.635501 2.130930 2.711689 4.103272 5.120156 4.756495 6.420991 6.138361 6.853625 2.724152 1.102699 5.089987 4.428561 6.826495 1.797910 1.816976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6Cl2O2</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="Cl"
                                 id="a1"
                                 x3="-2.507632"
                                 y3="1.92937"
                                 z3="0.00087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.392338"
                                 y3="-1.237378"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.37877"
                                 y3="-0.71896"
                                 z3="0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.907688"
                                 y3="1.563969"
                                 z3="-0.002365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.07971"
                                 y3="-0.054838"
                                 z3="-0.001543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.090414"
                                 y3="0.959479"
                                 z3="-0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.696078"
                                 y3="-1.419804"
                                 z3="-0.001655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.270777"
                                 y3="0.609175"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.66893"
                                 y3="-1.765201"
                                 z3="-0.000671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.652378"
                                 y3="-0.751915"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.509135"
                                 y3="0.374029"
                                 z3="-0.001183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.822776"
                                 y3="-0.381299"
                                 z3="0.002879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.399942"
                                 y3="2.008812"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.464824"
                                 y3="-2.195901"
                                 z3="-0.00256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.982004"
                                 y3="-2.812865"
                                 z3="-0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.077464"
                                 y3="0.204121"
                                 z3="-0.896204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.337607"
                                 y3="-1.351959"
                                 z3="0.004896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.073818"
                                 y3="0.206103"
                                 z3="0.901702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4918334 0.3472372 0.2821874</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= 4278 NPrTT= 21178 LenC2= 3791 LenP2D= 12690.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 148 RedAO= T EigKep= 6.45D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 142 142 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">0</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">-1378.04698485135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.33551656062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.711468290734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.92941561358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.593899052958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.24604507420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316629460621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.25214967852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006104604325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.26881179524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016662116719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.26983813729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001026342045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27089468273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001056545448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27099897806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104295322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102472677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025748716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102729477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002567994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102018364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007111131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102036031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102031023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102043867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102044566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102044645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102044653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102044653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27102044655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1378.27102045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.373542566525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.886078507724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319287334585e+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=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   402653184 MDV=   341775020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775020 LenY=   341752675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652852 using IRadAn= 2.</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=62451364.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 3.68D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 1.12D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 6.59D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.69D-03 5.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 3.74D-07 9.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 1.80D-11 4.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 2.35D-15 7.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 279 with 57 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 114.25 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">179.647 -0.877 116.287 -0.019 0.000 46.818</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">312.171 3.065 254.916 -0.089 -0.023 67.178</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">PT522.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 09:43:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.72462 -100.72065 -18.82155 -18.77272 -10.04356 -9.99747 -9.99429 -9.96144 -9.95225 -9.94496 -9.94462 -9.94076 -9.20353 -9.19955 -7.02963 -7.02574 -7.01561 -7.01476 -7.01150 -7.01082 -1.02137 -0.94323 -0.84908 -0.79428 -0.78680 -0.71460 -0.69899 -0.66463 -0.59138 -0.58103 -0.52618 -0.49380 -0.45938 -0.44874 -0.43658 -0.42569 -0.41377 -0.40821 -0.39123 -0.39080 -0.36756 -0.36143 -0.34941 -0.31805 -0.31313 -0.30585 -0.29467 -0.27564 -0.27093 -0.25116 -0.24311 -0.23887</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.10496 -0.07049 -0.05551 -0.01700 0.00303 0.03225 0.08052 0.08394 0.10217 0.13331 0.14056 0.14829 0.16326 0.16807 0.17624 0.19852 0.20654 0.21376 0.22896 0.24912 0.25311 0.26648 0.28858 0.28997 0.29406 0.31254 0.32168 0.33341 0.34127 0.34811 0.37009 0.37377 0.37510 0.38304 0.39145 0.42677 0.43385 0.43909 0.47804 0.48395 0.49502 0.50730 0.53030 0.58925 0.60350 0.61146 0.63917 0.65231 0.66325 0.69136 0.70684 0.71032 0.72207 0.72794 0.78917 0.81089 0.81784 0.83917 0.85340 0.89940 0.90702 0.93349 0.95046 1.00654 1.02884 1.03433 1.06595 1.07894 1.09851 1.16100 1.20164 1.24106 1.29356 1.41748 1.64705 1.72437 5.83991 5.84192 5.87635 5.88061 5.90450 5.94129 8.73004 8.89101 22.21712 22.44536 22.49553 22.53235 22.56499 22.62802 22.66962 22.74889 41.49411 41.54005 217.62553 217.80397</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.001892 0.007399 -0.287924 -0.246123 0.264908 -0.330018 -0.332586 -0.064200 -0.184069 -0.085253 0.188512 -0.498767 0.298736 0.280914 0.263577 0.245971 0.234877 0.245937</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.001892 0.007399 -0.287924 -0.246123 0.264908 -0.031282 -0.051672 -0.064200 0.079508 -0.085253 0.188512 0.228017</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">1.04469014e+00 -1.04969137e+00 1.87330199e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79646923e+02 -8.76874366e-01 1.16286995e+02 -1.87576668e-02 -2.51847535e-05 4.68175225e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2065 -0.0039 -0.0036 -0.0033 5.9552 6.0764 43.8104 64.6067 78.1536</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">43.5499 64.5588 78.1396 116.6103 142.0174 182.0375 183.5000 251.0557 283.9364 289.0344 325.2331 422.6485 440.6142 494.0722 517.8421 528.5560 658.2131 683.3406 716.0269 734.2452 798.2330 837.5719 928.5707 932.8759 976.4424 1004.8239 1082.9567 1114.5087 1117.3089 1142.1226 1148.8745 1221.5064 1268.6543 1369.6949 1385.0805 1422.8477 1451.0779 1455.7099 1462.3753 1565.1937 1592.9535 1627.6044 3007.5096 3110.9536 3151.8703 3167.9852 3170.2875 3190.7354</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.9809 1.9881 2.5654 5.5535 4.4260 27.7716 5.3512 7.2809 8.4834 6.9649 6.2463 10.4529 3.2156 6.0056 8.3267 5.8103 7.2441 5.7607 6.8761 3.8141 7.0532 1.3990 1.4644 8.4118 1.3573 5.8910 3.4852 1.2631 2.5508 1.3998 1.5061 1.9541 1.9608 5.0101 5.3416 1.2026 1.0497 2.7090 1.0514 8.7951 6.7205 10.2632 1.0294 1.1047 1.1050 1.0897 1.0926 1.0967</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0033 0.0049 0.0092 0.0445 0.0526 0.5422 0.1062 0.2704 0.4030 0.3428 0.3893 1.1001 0.3678 0.8637 1.3156 0.9564 1.8491 1.5849 2.0771 1.2115 2.6479 0.5782 0.7440 4.3131 0.7625 3.5044 2.4083 0.9244 1.8761 1.0758 1.1713 1.7178 1.8594 5.5379 6.0377 1.4344 1.3023 3.3822 1.3247 12.6948 10.0476 16.0188 5.4858 6.2993 6.4678 6.4437 6.4703 6.5784</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.8372 0.2951 0.5991 0.2892 3.6763 0.0514 2.3969 6.4370 4.2541 4.9608 13.9020 2.3661 7.2806 5.2774 23.2756 0.0200 18.0745 6.3886 5.5687 30.0152 42.8157 25.5479 18.4285 17.7040 0.3577 61.1857 134.1727 0.0185 3.1361 1.2285 63.7328 247.3449 172.7262 26.0152 34.7533 44.5880 15.1563 23.2350 11.6961 27.5626 31.1450 187.9767 36.5150 24.3379 14.5348 0.3088 4.0486 0.9439</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             units="nonsi:hartree">-1378.138870</scalar>
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                             units="nonsi:hartree">-1378.190148</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.843</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
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                        <array dataType="xsd:double" id="a1.26" size="3">0.000171995 0.000122819 0.000014017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000101171 -0.000196256 -0.000052780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017822 -0.000222227 -0.000071129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000339178 -0.000184516 -0.000019159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009235 0.000055512 -0.000020681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000024746 -0.000010390 0.000018784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000047984 -0.000022174 -0.000017938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000046303 0.000077889 -0.000007936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000014198 0.000012198 0.000005614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000073586 0.000070218 0.000005066</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.944202"
                        y3="-1.019434"
                        z3="-0.155195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.835402"
                        y3="-0.744638"
                        z3="0.124297"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.446765"
                        y3="1.553739"
                        z3="0.113511"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.563581"
                        y3="0.001663"
                        z3="0.031538"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.388024"
                        y3="1.05086"
                        z3="-0.002819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.131718"
                        y3="-1.348629"
                        z3="0.008908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.759754"
                        y3="0.749689"
                        z3="-0.059442"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.243658"
                        y3="-1.64476"
                        z3="-0.047603"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.189457"
                        y3="-0.596803"
                        z3="-0.081797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.006208"
                        y3="0.378891"
                        z3="0.092442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.28925"
                        y3="-0.459087"
                        z3="0.187226"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.041459"
                        y3="2.088386"
                        z3="0.015651"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.871614"
                        y3="-2.151837"
                        z3="0.035515"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.593736"
                        y3="-2.680493"
                        z3="-0.065427"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.601358"
                        y3="0.11999"
                        z3="-0.697754"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.768531"
                        y3="-1.447619"
                        z3="0.205404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.524067"
                        y3="0.115723"
                        z3="1.098489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,9,6,5,10,8,11,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s7;s2s8s9;s3s4s5;s3;s6;s7;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
