<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010387</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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="3.8589"
                        y3="-0.0032"
                        z3="-1.4891"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5472"
                        y3="-0.0004"
                        z3="-0.2857"/>
                  <atom elementType="O" id="a3" x3="3.3646" y3="0.0023" z3="1.1033"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7307"
                        y3="0.0008"
                        z3="0.3979"/>
                  <atom elementType="C" id="a5" x3="0.6908" y3="0.0017" z3="0.8498"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3956"
                        y3="1.2083"
                        z3="0.1847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3952"
                        y3="-1.2076"
                        z3="0.1889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7251"
                        y3="1.2075"
                        z3="-0.2374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7247"
                        y3="-1.2085"
                        z3="-0.2333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3896"
                        y3="-0.0009"
                        z3="-0.4465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8993"
                        y3="0.0001"
                        z3="-0.0327"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8912"
                        y3="0.8884"
                        z3="1.4645"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8912"
                        y3="-0.8826"
                        z3="1.4679"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8882"
                        y3="2.1565"
                        z3="0.3421"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8877"
                        y3="-2.1550"
                        z3="0.3495"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2427"
                        y3="2.1476"
                        z3="-0.4039"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2421"
                        y3="-2.1494"
                        z3="-0.3967"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4246"
                        y3="-0.0016"
                        z3="-0.7755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.5374</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/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/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-8589.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=000010387.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000010387</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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 1 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 5 11 11 5 6 7 12 13 8 14 9 15 10 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7441 1.4222 1.3756 1.2276 1.4916 1.3948 1.3948 1.0974 1.0974 1.3949 1.0869 1.3949 1.0867 1.3948 1.086 1.3949 1.0861 1.086</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">5 5 5 6 2 2 2 4 4 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">11 6 7 7 4 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">116.4253 120.0043 119.9961 119.9996 109.3881 109.7823 109.7883 110.1345 110.1329 107.5941 120.0059 120.701 119.293 119.9985 120.7085 119.2929 119.9955 120.0105 119.994 119.9998 120.0077 119.9925 120.0006 119.9995 119.9999 112.7818 124.3461 122.8722</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="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">11 11 11 3 5 5 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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="36">5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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="36">4 12 13 1 1 3 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-179.9989 59.045 -59.0409 179.9825 179.9785 -0.004 -90.0193 30.7227 149.2323 89.9997 -149.2583 -30.7487 -179.975 0.1444 0.006 -179.8746 179.9795 -0.146 -0.0014 179.873 -0.0105 -179.9691 179.8718 -0.0869 0.0014 179.9613 -179.8748 0.0851 0.0105 -179.9768 179.9691 -0.0181 -0.0059 179.9813 -179.9658 0.0214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">92</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= 3570 NPrTT= 18017 LenC2= 3273 LenP2D= 11375.</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= 132 RedAO= T EigKep= 1.01D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 4 out of a maximum of 92</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">0.00877 0.01397 0.01639 0.02015 0.02015 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02161 0.05605 0.06756 0.11037 0.13771 0.15114 0.16000 0.16000 0.16000 0.16016 0.16058 0.22000 0.22002 0.22168 0.23556 0.25000 0.25378 0.25916 0.26448 0.33718 0.33974 0.34175 0.35184 0.35225 0.35267 0.35277 0.35668 0.37186 0.42213 0.42462 0.46479 0.46487 0.46562 0.49157 0.51934 0.93079</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.96027878D-05 EMin= 8.77036259D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210841 0.00000412 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001262 0.00001195 0.00001195</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">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 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">3.51122 2.89418 2.58833 2.33153 2.84168 2.68184 2.68185 2.08681 2.08682 2.66920 2.07372 2.66919 2.07374 2.67500 2.07083 2.67499 2.07081 2.07150 1.99246 2.10137 2.10137 2.08045 1.87080 1.86364 1.86361 1.97559 1.97561 1.90737 2.10224 2.08622 2.09470 2.10227 2.08619 2.09472 2.09434 2.09322 2.09562 2.09432 2.09322 2.09564 2.09275 2.09521 2.09523 1.87525 2.15508 2.25286 -3.14141 1.01962 -1.01926 -3.14084 -3.14106 -0.00022 -1.57037 0.47986 2.66261 1.56986 -2.66310 -0.48034 3.13549 0.00033 -0.00476 -3.13992 -3.13550 -0.00030 0.00475 3.13995 0.00283 -3.14136 3.13795 -0.00623 -0.00280 3.14142 -3.13797 0.00625 -0.00082 3.13822 -3.13982 -0.00078 0.00081 -3.13823 3.13977 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">-0.00050 0.00142 -0.00212 -0.00129 -0.00124 -0.00090 -0.00090 -0.00046 -0.00046 -0.00075 -0.00042 -0.00074 -0.00043 -0.00084 -0.00037 -0.00083 -0.00036 -0.00038 -0.00002 -0.00010 -0.00010 0.00019 0.00026 -0.00013 -0.00013 -0.00006 -0.00007 0.00012 -0.00010 0.00028 -0.00018 -0.00010 0.00028 -0.00018 -0.00003 0.00008 -0.00004 -0.00003 0.00008 -0.00004 0.00008 -0.00004 -0.00004 0.00093 -0.00077 -0.00016 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">0.00785 0.00802 -0.00163 -0.00124 -0.00213 -0.00025 -0.00025 -0.00076 -0.00076 -0.00054 -0.00022 -0.00054 -0.00022 -0.00043 -0.00022 -0.00043 -0.00022 -0.00022 -0.00149 -0.00005 -0.00005 0.00010 -0.00134 -0.00306 -0.00307 0.00190 0.00190 0.00302 -0.00011 -0.00020 0.00031 -0.00011 -0.00021 0.00032 0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00005 0.00010 -0.00005 -0.00005 -0.00077 -0.00215 0.00293 0.00001 0.00022 -0.00019 0.00016 0.00010 -0.00006 0.00021 -0.00332 0.00374 -0.00021 -0.00374 0.00332 -0.00085 -0.00038 -0.00043 0.00003 0.00085 0.00038 0.00043 -0.00003 0.00029 0.00024 -0.00018 -0.00022 -0.00029 -0.00024 0.00018 0.00023 -0.00014 -0.00006 -0.00010 -0.00002 0.00014 0.00006 0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">-0.00438 0.00080 -0.00371 -0.00047 -0.00222 -0.00132 -0.00132 -0.00075 -0.00075 -0.00091 -0.00087 -0.00090 -0.00089 -0.00111 -0.00072 -0.00110 -0.00070 -0.00074 0.00039 -0.00029 -0.00029 0.00058 0.00134 0.00016 0.00022 -0.00068 -0.00069 -0.00020 -0.00028 0.00164 -0.00135 -0.00029 0.00166 -0.00136 -0.00017 0.00043 -0.00026 -0.00016 0.00043 -0.00027 0.00032 -0.00016 -0.00017 0.00324 -0.00208 -0.00115 -0.00001 -0.00002 0.00003 -0.00226 -0.00133 0.00093 -0.00006 0.00060 -0.00080 0.00014 0.00081 -0.00060 0.00200 -0.00007 0.00180 -0.00027 -0.00198 0.00005 -0.00178 0.00026 -0.00141 -0.00048 0.00067 0.00160 0.00138 0.00044 -0.00068 -0.00162 0.00099 0.00116 0.00006 0.00022 -0.00097 -0.00114 -0.00003 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">0.00347 0.00881 -0.00534 -0.00170 -0.00435 -0.00157 -0.00157 -0.00150 -0.00151 -0.00145 -0.00109 -0.00144 -0.00111 -0.00154 -0.00094 -0.00153 -0.00092 -0.00096 -0.00111 -0.00034 -0.00034 0.00068 0.00001 -0.00291 -0.00284 0.00118 0.00117 0.00275 -0.00039 0.00144 -0.00104 -0.00040 0.00145 -0.00105 -0.00016 0.00048 -0.00032 -0.00015 0.00047 -0.00032 0.00042 -0.00021 -0.00021 0.00246 -0.00424 0.00178 0.00000 0.00020 -0.00017 -0.00210 -0.00123 0.00087 0.00015 -0.00274 0.00296 -0.00006 -0.00296 0.00275 0.00115 -0.00045 0.00136 -0.00024 -0.00113 0.00043 -0.00134 0.00022 -0.00112 -0.00024 0.00049 0.00138 0.00109 0.00020 -0.00050 -0.00139 0.00085 0.00109 -0.00004 0.00021 -0.00083 -0.00108 0.00007 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">3.51469 2.90299 2.58299 2.32983 2.83733 2.68028 2.68028 2.08531 2.08530 2.66775 2.07263 2.66775 2.07263 2.67346 2.06989 2.67346 2.06989 2.07053 1.99136 2.10103 2.10103 2.08113 1.87081 1.86073 1.86077 1.97677 1.97678 1.91012 2.10185 2.08766 2.09366 2.10187 2.08764 2.09367 2.09418 2.09370 2.09531 2.09417 2.09370 2.09532 2.09318 2.09500 2.09501 1.87771 2.15084 2.25464 -3.14141 1.01982 -1.01942 3.14024 3.14089 0.00065 -1.57022 0.47711 2.66558 1.56980 -2.66605 -0.47759 3.13664 -0.00012 -0.00340 -3.14016 -3.13663 0.00013 0.00341 3.14017 0.00170 3.14159 3.13845 -0.00486 -0.00172 -3.14157 -3.13847 0.00487 0.00002 3.13931 -3.13986 -0.00057 -0.00002 -3.13931 3.13984 0.00055</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">0.002121 0.000458 0.009466 0.002110</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">-2.393572e-05</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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 5 11 11 5 6 7 12 13 8 14 9 15 10 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8581 1.5315 1.3697 1.2338 1.5038 1.4192 1.4192 1.1043 1.1043 1.4125 1.0974 1.4125 1.0974 1.4156 1.0958 1.4155 1.0958 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0005|-DE/DX =    0.0014|-DE/DX =   -0.0021|-DE/DX =   -0.0013|-DE/DX =   -0.0012|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0004</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">5 5 5 6 2 2 2 4 4 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">11 6 7 7 4 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">114.1598 120.3996 120.3994 119.2009 107.1889 106.7784 106.7768 113.193 113.1942 109.2844 120.4496 119.5317 120.0177 120.451 119.5297 120.0183 119.9966 119.9328 120.0704 119.9955 119.9329 120.0714 119.9058 120.0464 120.0476 107.4437 123.4769 129.0794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-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 =    0.0|-DE/DX =    0.0009|-DE/DX =   -0.0008|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">11 11 11 3 5 5 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">4 12 13 1 1 3 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-179.9898 58.42 -58.399 180.043 180.0303 -0.0127 -89.9755 27.4938 152.5566 89.9465 -152.5842 -27.5214 179.6503 0.0189 -0.2727 -179.904 -179.6509 -0.0173 0.2721 179.9057 0.1619 180.0133 179.7914 -0.3571 -0.1607 -180.01 -179.7925 0.3582 -0.0471 179.8068 -179.8983 -0.0445 0.0465 -179.8073 179.8956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.8589"
                                 y3="-0.0032"
                                 z3="-1.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.5472"
                                 y3="-0.0004"
                                 z3="-0.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.3646" y3="0.0023" z3="1.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.7307"
                                 y3="0.0008"
                                 z3="0.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6908" y3="0.0017" z3="0.8498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3956"
                                 y3="1.2083"
                                 z3="0.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3952"
                                 y3="-1.2076"
                                 z3="0.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7251"
                                 y3="1.2075"
                                 z3="-0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7247"
                                 y3="-1.2085"
                                 z3="-0.2333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3896"
                                 y3="-0.0009"
                                 z3="-0.4465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8993"
                                 y3="0.0001"
                                 z3="-0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8912"
                                 y3="0.8884"
                                 z3="1.4645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.8912"
                                 y3="-0.8826"
                                 z3="1.4679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8882"
                                 y3="2.1565"
                                 z3="0.3421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.8877"
                                 y3="-2.1550"
                                 z3="0.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.2427"
                                 y3="2.1476"
                                 z3="-0.4039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2421"
                                 y3="-2.1494"
                                 z3="-0.3967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.4246"
                                 y3="-0.0016"
                                 z3="-0.7755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.5374</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|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="132">0.74386 1.22398 0.97486 1.00986 1.10276 0.89533 1.79697 1.80118 1.78957 0.22714 0.22736 0.22766 0.85674 0.90386 0.76244 0.81595 0.93841 0.65718 1.13234 0.85932 0.95434 0.85347 0.99413 1.26581 1.18638 0.13846 0.44847 0.34235 1.13255 0.85913 0.98180 0.84276 1.27143 1.02804 1.07857 0.38250 0.37049 0.21593 1.17431 0.81394 0.75753 0.35379 0.89198 0.93254 0.79817 -0.14836 -0.22752 0.17338 1.17428 0.81412 0.74612 0.68043 0.84818 1.00033 0.79856 0.05362 0.25459 0.07964 1.17437 0.81402 0.75566 0.53189 0.91784 0.93867 0.77357 0.09758 0.16072 0.22704 1.17437 0.81402 0.75568 0.53178 0.91785 0.93869 0.77362 0.09763 0.16054 0.22721 1.17438 0.81412 0.75729 0.50200 0.91281 0.94248 0.77018 0.03566 0.09923 0.21928 1.17438 0.81412 0.75728 0.50212 0.91276 0.94244 0.77013 0.03562 0.09946 0.21909 1.17439 0.81413 0.75804 0.51373 0.93194 0.92080 0.76905 0.15788 -0.03579 0.22861 1.17454 0.81423 0.81581 0.28796 0.82880 0.78722 0.87173 0.11507 0.17635 0.07033 0.51554 0.24372 0.51555 0.24370 0.51978 0.23895 0.51985 0.23876 0.52001 0.24363 0.51996 0.24376 0.51989 0.24151</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2020 0.0001 0.1456</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2053</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.5178 -62.8715 -74.6771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0038 -1.0334 -0.0209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8290 7.8173 -3.9883 -0.0038 -1.0334 -0.0209</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-139.5213 0.0658 26.3835 -30.6694 -0.0354 -21.8759 -23.5313 0.0101 10.5763 0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3073.7210 -291.0322 -340.6882 0.1452 76.7634 0.2829 -0.1384 86.2387 -0.0452 -524.3587 -600.9991 -114.6514 -0.1513 43.5579 0.0075</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="3.841555"
                                 y3="-0.002505"
                                 z3="-1.626244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.585945"
                                 y3="-0.000605"
                                 z3="-0.297177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.484756"
                                 y3="0.001965"
                                 z3="1.089697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.741194"
                                 y3="0.000876"
                                 z3="0.44613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.679962"
                                 y3="0.001863"
                                 z3="0.937646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.419719"
                                 y3="1.22446"
                                 z3="0.208456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.41951"
                                 y3="-1.223657"
                                 z3="0.212769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.752168"
                                 y3="1.224759"
                                 z3="-0.260248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.751958"
                                 y3="-1.225873"
                                 z3="-0.255917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.420852"
                                 y3="-0.001033"
                                 z3="-0.4928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.925162"
                                 y3="-0.00025"
                                 z3="-0.009892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.937934"
                                 y3="0.90364"
                                 z3="1.520492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.937968"
                                 y3="-0.897579"
                                 z3="1.52408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.899866"
                                 y3="2.174503"
                                 z3="0.385589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.899462"
                                 y3="-2.172974"
                                 z3="0.393288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.267972"
                                 y3="2.17454"
                                 z3="-0.441141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.267591"
                                 y3="-2.176378"
                                 z3="-0.433401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.455989"
                                 y3="-0.00175"
                                 z3="-0.853527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.5374</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.618053 0.000000 2.739281 2.351364 0.000000 5.029546 2.442966 4.274674 0.000000 4.070531 1.531535 2.808913 1.503753 0.000000 5.705487 3.284885 5.130785 1.419169 2.536754 0.000000 5.705435 3.284610 5.130593 1.419173 2.536756 2.448121 0.000000 6.844656 4.508005 6.497446 2.457820 3.835354 1.412482 2.827449 0.000000 6.844622 4.507814 6.497297 2.457836 3.835362 2.827478 1.412476 2.450636 0.000000 7.350323 5.010617 7.084612 2.839394 4.343139 2.449107 2.449082 1.415551 1.415544 0.000000 1.858056 1.369685 1.233794 3.694608 2.436957 4.519468 4.519124 5.813382 5.813121 6.364361 0.000000 4.376536 2.131079 2.735856 2.188312 1.104292 2.717148 3.434105 4.109867 4.615816 4.885775 2.666116 0.000000 4.376816 2.131059 2.735690 2.188328 1.104295 3.434036 2.717271 4.615761 4.109953 4.885786 2.665936 1.801223 0.000000 5.591771 3.372909 4.943743 2.180251 2.742442 1.097363 3.442004 2.179482 3.924836 3.443820 4.417782 2.506113 3.756525 0.000000 5.591663 3.372414 4.943351 2.180245 2.742412 3.442003 1.097378 3.924821 2.179497 3.443818 4.417130 3.756617 2.506286 4.347484 0.000000 7.529234 5.320948 7.256919 3.449155 4.712511 2.177307 3.923283 1.095837 3.444327 2.181550 6.578039 4.811739 5.566860 2.508268 5.020656 0.000000 7.529180 5.320653 7.256666 3.449158 4.712502 3.923303 2.177295 3.444325 1.095827 2.181545 6.577620 5.566925 4.811837 5.020660 2.508278 4.350924 0.000000 8.333446 6.067494 8.175057 3.935583 5.439329 3.442431 3.442419 2.181584 2.181590 1.096190 7.429207 5.962391 5.962406 4.349425 4.349441 2.513500 2.513523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3606505 0.3807556 0.3726967</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= 128 128 128 128 128 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="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= 3570 NPrTT= 18017 LenC2= 3260 LenP2D= 11277.</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= 132 RedAO= T EigKep= 1.14D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 128 128 128 128 128 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">-918.623360806712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.439254734698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.184106072014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.702986832438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.263732097740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.854778084148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151791251709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.855160303783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382219635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.874884276043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019723972260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875133371282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249095238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875208958740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075587458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875213608502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004649762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261254761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047646259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261415055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261384433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261462902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261466414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261466687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261466694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.875261466694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.875261467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.160937974504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.420747322225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.576090181713e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779989.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72706 IEndB=       72706 NGot=  4160749568 MDV=  4122145832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4122145832 LenY=  4122127967</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=   8778 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">-1.25976323e+00 3.95454179e-05 5.72660300e-02</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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012858209 -0.000055654 -0.029302218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023323976 -0.000093521 -0.048115570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014356406 0.000045836 0.017084218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012042344 0.000031811 0.001378469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019303462 0.000102807 0.034603638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744341 0.010518166 -0.000108305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879279 -0.010424108 -0.000126502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004798854 0.010745671 -0.001792398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004870001 -0.010765052 -0.001777364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011970940 -0.000096705 -0.003941988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024534982 0.000027854 0.025887517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045303 0.004169238 0.003472443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057686 -0.004171394 0.003489863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486955 0.004835693 0.001446466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004548669 -0.004935190 0.001483720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132152 0.005619955 -0.000902909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094324 -0.005546761 -0.000869795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006391215 -0.000008646 -0.001909287</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048115570</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012432511</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">-918.886265416146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.886929705205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000664289058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.886507948488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000421756717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887066819368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000558870880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887094757614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027938246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153320104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058562490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887152689147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000630956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153695076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153696173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153714928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153717078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153717252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153717271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887153717264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.887153717</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">9.153743502365e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.395947177629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.457277509972e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779989.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72706 IEndB=       72706 NGot=  4160749568 MDV=  4122145832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4122145832 LenY=  4122127967</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-100.713229 -18.842068 -18.804244 -10.084910 -9.983856 -9.937372 -9.926869 -9.926845 -9.926056 -9.924637 -9.924602 -9.191874 -7.017727 -7.004611 -7.003067 -1.047853 -0.975135 -0.799437 -0.777132 -0.725793 -0.693402 -0.652671 -0.566159 -0.557183 -0.533941 -0.484251 -0.461428 -0.459152 -0.437716 -0.422135 -0.420148 -0.392498 -0.389437 -0.377340 -0.347703 -0.336918 -0.321903 -0.318502 -0.292112 -0.290650 -0.281615 -0.262976 -0.244631 -0.244453 -0.076547 -0.067917 -0.054821 -0.037516 0.041739 0.075024 0.081058 0.097758 0.116831 0.123475 0.134344 0.139792 0.143711 0.167175 0.172474 0.203719 0.207793 0.234742 0.238461 0.256116 0.261349 0.269637 0.286241 0.301671 0.314692 0.320620 0.340341 0.347330 0.354260 0.365240 0.366633 0.374305 0.389628 0.391780 0.406958 0.413606 0.440921 0.452952 0.480230 0.496902 0.507329 0.589580 0.597766 0.598154 0.608320 0.617725 0.632700 0.635960 0.653071 0.697647 0.701172 0.731008 0.738298 0.812802 0.816448 0.840251 0.854385 0.896931 0.900576 0.905130 0.957275 0.968389 1.012349 1.069983 1.080516 1.124824 1.146951 1.217872 1.283280 1.299262 1.465698 1.580377 1.662194 5.866476 5.878171 5.891758 8.717759 22.280681 22.303879 22.496189 22.533412 22.571468 22.635221 22.647745 22.755903 41.454039 41.464346 217.607313</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT365.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:20:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O C C C C C C C C H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|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="132">0.74387 1.22397 0.97496 1.01054 1.09821 0.90941 1.79813 1.80120 1.78729 0.22766 0.22787 0.22860 0.86424 0.89835 0.72427 0.87713 0.96590 0.67428 1.13252 0.85913 0.96679 0.87804 0.97875 1.25618 1.15144 0.15352 0.45186 0.36078 1.13259 0.85908 0.98587 0.84494 1.23707 1.04303 1.08334 0.36565 0.37645 0.23147 1.17436 0.81402 0.75571 0.38508 0.87701 0.92164 0.79806 -0.13670 -0.23348 0.16822 1.17445 0.81405 0.74817 0.72480 0.83094 0.99375 0.75745 0.06904 0.25875 0.08727 1.17442 0.81405 0.75579 0.55222 0.90609 0.92909 0.76744 0.09240 0.15169 0.22697 1.17442 0.81405 0.75578 0.55224 0.90609 0.92903 0.76749 0.09240 0.15144 0.22715 1.17442 0.81416 0.75698 0.51869 0.90001 0.93458 0.76827 0.04072 0.09405 0.21806 1.17442 0.81416 0.75698 0.51868 0.90001 0.93462 0.76824 0.04069 0.09430 0.21786 1.17444 0.81417 0.75835 0.53287 0.92149 0.91022 0.76331 0.15434 -0.03322 0.22900 1.17467 0.81420 0.81291 0.31143 0.81889 0.76038 0.84837 0.10336 0.17557 0.07477 0.51115 0.24100 0.51114 0.24100 0.51474 0.25009 0.51474 0.25011 0.51499 0.25209 0.51499 0.25208 0.51489 0.25037</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.035891 -0.189007 -0.159486 0.476091 -0.458672 -0.370163 -0.370107 -0.219945 -0.219951 -0.224963 0.105465 0.247855 0.247856 0.235165 0.235155 0.232925 0.232933 0.234738</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">-1.69182846e+00 5.96985658e-04 3.72362276e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3002 0.0015 0.9465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4031</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.9810 -62.7587 -74.9481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0024 1.9143 -0.0214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0851 9.1373 -3.0522 0.0024 1.9143 -0.0214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-163.0157 0.0566 32.4886 -32.3788 -0.0327 -14.4374 -25.5849 0.0114 12.4544 0.0107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3206.8859 -295.9577 -383.8914 0.1673 127.9380 0.2162 -0.1122 105.2315 -0.0192 -534.7333 -626.5585 -122.8428 -0.1630 50.3008 -0.0033</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-918.8871537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.782E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.393E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5241148,6.7933228,-2.2692079,0.0017624,1.423251,-0.015875</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6918285 0.000597 0.3723623</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="3.84155514"
                        y3="-0.00250493"
                        z3="-1.62624415">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000177057 -0.000017607 0.000684924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.002931409 -0.000018862 -0.000215558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000348731 -0.000033196 -0.001258238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000151659 -0.000000113 0.000107086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001879627 -0.000006247 0.001321740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000356729 -0.000470384 -0.000032078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000366264 0.000462115 -0.000027681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000113603 -0.000284259 0.000148206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000117959 0.000285353 0.000149114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000499398 0.000006921 0.000165625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.001813743 0.000073966 -0.000252650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000106491 -0.000301258 -0.000358541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000110778 0.000302536 -0.000357895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000389002 -0.000253187 -0.000103816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000394577 0.000259568 -0.000107169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000132180 -0.000347036 0.000026898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000129798 0.000341945 0.000023042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000370213 -0.000000253 0.000086991</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.58594475"
                        y3="-0.00060518"
                        z3="-0.29717707"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.48475613"
                        y3="0.00196529"
                        z3="1.08969679"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74119404"
                        y3="0.00087626"
                        z3="0.44613014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67996177"
                        y3="0.00186297"
                        z3="0.93764636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41971943"
                        y3="1.2244597"
                        z3="0.20845632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4195102"
                        y3="-1.22365741"
                        z3="0.21276916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75216847"
                        y3="1.22475934"
                        z3="-0.2602477"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7519582"
                        y3="-1.22587316"
                        z3="-0.25591683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42085162"
                        y3="-0.00103347"
                        z3="-0.49280024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9251623"
                        y3="-0.0002505"
                        z3="-0.00989244"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.93793396"
                        y3="0.90364033"
                        z3="1.52049211"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.93796754"
                        y3="-0.89757934"
                        z3="1.5240798"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89986573"
                        y3="2.17450293"
                        z3="0.38558888"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8994624"
                        y3="-2.17297416"
                        z3="0.393288"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2679719"
                        y3="2.17453968"
                        z3="-0.44114098"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2675908"
                        y3="-2.17637792"
                        z3="-0.43340133"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.45598879"
                        y3="-0.00175041"
                        z3="-0.85352682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.5374</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010387</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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(C8H7ClO2)]</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="3.84156"
                        y3="-0.00251"
                        z3="-1.62624"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.58595"
                        y3="-0.00061"
                        z3="-0.29718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.48476"
                        y3="0.00197"
                        z3="1.0897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74119"
                        y3="0.00088"
                        z3="0.44613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67996"
                        y3="0.00186"
                        z3="0.93765"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41972"
                        y3="1.22446"
                        z3="0.20846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41951"
                        y3="-1.22366"
                        z3="0.21277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75217"
                        y3="1.22476"
                        z3="-0.26025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.75196"
                        y3="-1.22587"
                        z3="-0.25592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42085"
                        y3="-0.00103"
                        z3="-0.4928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92516"
                        y3="-0.00025"
                        z3="-0.00989"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.93793"
                        y3="0.90364"
                        z3="1.52049"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.93797"
                        y3="-0.89758"
                        z3="1.52408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89987"
                        y3="2.1745"
                        z3="0.38559"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.89946"
                        y3="-2.17297"
                        z3="0.39329"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.26797"
                        y3="2.17454"
                        z3="-0.44114"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.26759"
                        y3="-2.17638"
                        z3="-0.4334"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.45599"
                        y3="-0.00175"
                        z3="-0.85353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.5374</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/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/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-3382.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=000010387-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000010387</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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 1 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">0.002982 0.000646 0.012748 0.003284</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.195542e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">615.9579494232</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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="3.841555"
                                 y3="-0.002505"
                                 z3="-1.626244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.585945"
                                 y3="-0.000605"
                                 z3="-0.297177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.484756"
                                 y3="0.001965"
                                 z3="1.089697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.741194"
                                 y3="0.000876"
                                 z3="0.44613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.679962"
                                 y3="0.001863"
                                 z3="0.937646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.419719"
                                 y3="1.22446"
                                 z3="0.208456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.41951"
                                 y3="-1.223657"
                                 z3="0.212769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.752168"
                                 y3="1.224759"
                                 z3="-0.260248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.751958"
                                 y3="-1.225873"
                                 z3="-0.255917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.420852"
                                 y3="-0.001033"
                                 z3="-0.4928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.925162"
                                 y3="-0.00025"
                                 z3="-0.009892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.937934"
                                 y3="0.90364"
                                 z3="1.520492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.937968"
                                 y3="-0.897579"
                                 z3="1.52408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.899866"
                                 y3="2.174503"
                                 z3="0.385589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.899462"
                                 y3="-2.172974"
                                 z3="0.393288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.267972"
                                 y3="2.17454"
                                 z3="-0.441141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.267591"
                                 y3="-2.176378"
                                 z3="-0.433401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.455989"
                                 y3="-0.00175"
                                 z3="-0.853527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.5374</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.618053 0.000000 2.739281 2.351363 0.000000 5.029546 2.442966 4.274673 0.000000 4.070531 1.531535 2.808912 1.503753 0.000000 5.705486 3.284884 5.130785 1.419170 2.536754 0.000000 5.705435 3.284610 5.130592 1.419173 2.536756 2.448121 0.000000 6.844655 4.508005 6.497445 2.457819 3.835354 1.412481 2.827448 0.000000 6.844621 4.507814 6.497297 2.457835 3.835362 2.827479 1.412476 2.450636 0.000000 7.350323 5.010617 7.084612 2.839394 4.343139 2.449107 2.449083 1.415551 1.415544 0.000000 1.858057 1.369684 1.233793 3.694607 2.436956 4.519467 4.519124 5.813381 5.813121 6.364361 0.000000 4.376535 2.131079 2.735855 2.188312 1.104292 2.717148 3.434105 4.109867 4.615816 4.885775 2.666115 0.000000 4.376816 2.131059 2.735690 2.188329 1.104295 3.434036 2.717272 4.615761 4.109954 4.885787 2.665935 1.801223 0.000000 5.591772 3.372910 4.943743 2.180251 2.742442 1.097363 3.442003 2.179482 3.924835 3.443820 4.417782 2.506114 3.756525 0.000000 5.591662 3.372414 4.943350 2.180244 2.742412 3.442003 1.097379 3.924821 2.179497 3.443819 4.417129 3.756616 2.506286 4.347484 0.000000 7.529234 5.320948 7.256920 3.449155 4.712511 2.177307 3.923283 1.095838 3.444327 2.181550 6.578039 4.811739 5.566861 2.508268 5.020656 0.000000 7.529180 5.320654 7.256666 3.449158 4.712502 3.923304 2.177296 3.444325 1.095827 2.181546 6.577620 5.566925 4.811838 5.020660 2.508279 4.350925 0.000000 8.333446 6.067495 8.175057 3.935583 5.439330 3.442431 3.442419 2.181584 2.181590 1.096190 7.429207 5.962391 5.962407 4.349425 4.349442 2.513501 2.513524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7ClO2</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="-3.478217"
                                 y3="-1.17921"
                                 z3="-0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.12085"
                                 y3="-0.040341"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.899044"
                                 y3="1.498143"
                                 z3="0.000607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.259581"
                                 y3="0.508867"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.116288"
                                 y3="1.11571"
                                 z3="0.000694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.916368"
                                 y3="0.217698"
                                 z3="1.224216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.916253"
                                 y3="0.218901"
                                 z3="-1.223904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.205709"
                                 y3="-0.359106"
                                 z3="1.225111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.205595"
                                 y3="-0.357888"
                                 z3="-1.225525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.852848"
                                 y3="-0.647475"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.431871"
                                 y3="0.356217"
                                 z3="-0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.325306"
                                 y3="1.71896"
                                 z3="0.901727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.325237"
                                 y3="1.720249"
                                 z3="-0.899495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.412963"
                                 y3="0.438233"
                                 z3="2.174033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.41273"
                                 y3="0.440412"
                                 z3="-2.17345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.704972"
                                 y3="-0.580639"
                                 z3="2.175121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.704765"
                                 y3="-0.578426"
                                 z3="-2.175803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.854775"
                                 y3="-1.092193"
                                 z3="-0.000643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.5374</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3606508 0.3807557 0.3726968</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= 3570 NPrTT= 18017 LenC2= 3260 LenP2D= 11277.</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= 132 RedAO= T EigKep= 1.14D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 128 128 128 128 128 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">-918.659765975243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.313734613459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.346031361784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.714393861643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.400659248184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.868227097579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153833235936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.870326092265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002098994685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.886778857398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016452765134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887050087612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271230214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887177445957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127358345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887183953423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006507466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887185830413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001876990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887186787391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887186875032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887186836497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887187053168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887187076426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887187076630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887187076720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.887187076725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.887187077</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.153743105855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.395947226260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.457277791744e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39780205.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72922 IEndB=       72922 NGot=  2818572288 MDV=  2779968336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968336 LenY=  2779950471</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=   8778 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= 2818571972 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=39712822.</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= 8778 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= 6.79D-15 1.75D-09 XBig12= 2.33D+02 1.03D+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= 6.79D-15 1.75D-09 XBig12= 9.41D+01 4.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 7.75D-01 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 9.79D-04 4.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.90D-07 5.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.51D-11 6.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 5.09D-15 1.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 269 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 100.89 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">140.672 -9.188 75.397 -0.006 -0.008 86.615</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.929 -30.328 153.019 -0.019 -0.014 172.313</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">PT363.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:21:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-100.71322 -18.84207 -18.80424 -10.08491 -9.98386 -9.93737 -9.92688 -9.92685 -9.92606 -9.92464 -9.92461 -9.19187 -7.01772 -7.00460 -7.00306 -1.04785 -0.97513 -0.79944 -0.77713 -0.72579 -0.69340 -0.65267 -0.56616 -0.55718 -0.53394 -0.48426 -0.46143 -0.45915 -0.43772 -0.42214 -0.42015 -0.39250 -0.38944 -0.37734 -0.34771 -0.33692 -0.32191 -0.31850 -0.29211 -0.29065 -0.28161 -0.26298 -0.24462 -0.24446</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.07655 -0.06791 -0.05482 -0.03751 0.04174 0.07503 0.08104 0.09776 0.11683 0.12348 0.13434 0.13979 0.14370 0.16717 0.17248 0.20370 0.20781 0.23475 0.23845 0.25611 0.26136 0.26962 0.28623 0.30167 0.31471 0.32058 0.34035 0.34734 0.35425 0.36526 0.36661 0.37431 0.38960 0.39168 0.40697 0.41363 0.44092 0.45294 0.48030 0.49691 0.50733 0.58958 0.59777 0.59818 0.60834 0.61774 0.63266 0.63597 0.65302 0.69765 0.70121 0.73101 0.73837 0.81281 0.81645 0.84028 0.85439 0.89695 0.90058 0.90513 0.95728 0.96841 1.01235 1.06996 1.08052 1.12483 1.14694 1.21787 1.28328 1.29929 1.46569 1.58037 1.66220 5.86644 5.87813 5.89175 8.71777 22.28068 22.30388 22.49619 22.53341 22.57147 22.63522 22.64774 22.75590 41.45404 41.46435 217.60732</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 O O C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.035939 -0.189036 -0.159488 0.476129 -0.458654 -0.370201 -0.370142 -0.219940 -0.219946 -0.224909 0.105525 0.247852 0.247853 0.235163 0.235152 0.232925 0.232932 0.234726</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.035939 -0.189036 -0.159488 0.476129 0.037050 -0.135039 -0.134990 0.012984 0.012986 0.009817 0.105525</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">1.71682408e+00 2.31843334e-01 1.19744620e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40671829e+02 -9.18814019e+00 7.53972141e+01 -6.15569264e-03 -8.21592235e-03 8.66154780e+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">-0.0018 -0.0015 0.0007 7.4607 11.9449 27.1499 31.0147 38.1242 68.8269</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">29.4232 38.0503 68.8203 138.5993 180.8773 233.4132 325.7884 365.5516 403.7752 414.7353 501.9462 566.4141 615.9900 617.1268 701.9613 746.9842 753.4345 825.2691 852.4416 855.7864 934.7817 944.8659 980.7214 989.8522 1002.6402 1025.7786 1037.1158 1089.5228 1175.4525 1186.5802 1189.2666 1229.1734 1327.5792 1341.8874 1383.9497 1441.3208 1467.9214 1486.4972 1593.2745 1614.6629 1683.7435 3018.5065 3089.1868 3120.5802 3121.5344 3134.0749 3148.4301 3163.6931</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">4.3117 8.3137 7.3529 6.0965 7.8416 7.1653 2.1886 6.0361 2.7909 19.6880 3.9432 5.1203 10.9234 6.6768 1.8704 8.3282 2.0019 5.6920 3.9776 1.2475 1.5125 1.6235 1.3931 6.2007 1.3283 2.1869 11.1563 1.5250 1.0567 1.0797 1.1156 2.3811 1.2738 1.3774 8.6672 2.1850 1.1073 2.4106 6.0441 6.1129 11.9994 1.0576 1.1092 1.0862 1.0889 1.0916 1.0961 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0022 0.0071 0.0205 0.0690 0.1512 0.2300 0.1369 0.4752 0.2681 1.9952 0.5854 0.9679 2.4421 1.4982 0.5430 2.7379 0.6695 2.2840 1.7029 0.5383 0.7787 0.8540 0.7894 3.5796 0.7867 1.3558 7.0701 1.0666 0.8602 0.8957 0.9297 2.1196 1.3227 1.4613 9.7807 2.6744 1.4058 3.1384 9.0398 9.3899 20.0429 5.6774 6.2368 6.2321 6.2512 6.3174 6.4018 6.4963</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.2219 0.9865 0.1111 1.4247 3.9648 11.9577 1.4007 10.5249 0.0058 13.0019 34.9603 23.3832 7.2375 2.0984 37.7181 77.3300 95.8000 33.8501 10.0715 0.0004 0.0697 1.6681 0.0140 4.0842 0.0220 7.9106 740.2000 6.8585 0.0138 1.9953 0.0032 10.7906 0.2472 53.7089 1.0902 10.5405 6.0150 2.9028 0.6848 1.9904 385.4697 14.7885 8.9615 4.7702 3.3144 10.5578 32.9923 17.6556</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.19 -0.15 -0.14 -0.05 0.15 0.14 -0.05 -0.15 -0.15 0.04 0.15 0.15 0.04 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.09 -0.25 0.02 -0.09 -0.25 -0.26 -0.26 -0.09 0.26 0.26 -0.09 -0.27 -0.26 0.07 0.27 0.26 0.07 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 0.52 0.00 0.00 -0.10 0.00 0.00 -0.20 -0.03 0.14 -0.04 0.03 -0.14 -0.04 -0.03 0.15 0.06 0.03 -0.15 0.06 0.00 0.00 0.11 0.00 0.00 0.11 -0.06 0.03 -0.24 0.06 -0.03 -0.24 -0.06 0.26 -0.08 0.06 -0.26 -0.09 -0.06 0.26 0.10 0.06 -0.26 0.10 0.00 0.00 0.19 0.24 -0.11 0.00 0.07 0.18 0.00 -0.10 -0.02 0.00 -0.01 0.18 0.00 0.01 0.23 0.00 -0.06 0.09 0.00 -0.06 0.09 0.00 -0.15 -0.13 0.00 -0.15 -0.13 0.00 -0.21 -0.25 0.00 0.03 0.04 0.00 0.00 0.22 0.00 0.00 0.22 0.00 -0.03 0.16 0.00 -0.03 0.16 0.00 -0.19 -0.22 0.00 -0.19 -0.22 0.00 -0.29 -0.43 0.00 0.00 0.00 -0.13 0.00 0.00 0.48 0.00 0.00 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               </property>
               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="3.841555"
                        y3="-0.002505"
                        z3="-1.626244">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000403648 -0.000462543 -0.000010753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000413935 0.000450962 -0.000005180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000057282 -0.000281658 0.000118853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000062357 0.000285733 0.000121060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000531503 0.000006740 0.000202686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.001818285 0.000074461 -0.000172146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000103284 -0.000299686 -0.000379572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000107635 0.000300770 -0.000378571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000385165 -0.000257007 -0.000101721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000391503 0.000264158 -0.000105708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000130580 -0.000352820 0.000021517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000127718 0.000347595 0.000017221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000366737 -0.000000482 0.000096332</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.585945"
                        y3="-0.000605"
                        z3="-0.297177"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.484756"
                        y3="0.001965"
                        z3="1.089697"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.741194"
                        y3="0.000876"
                        z3="0.44613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.679962"
                        y3="0.001863"
                        z3="0.937646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.419719"
                        y3="1.22446"
                        z3="0.208456"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41951"
                        y3="-1.223657"
                        z3="0.212769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.752168"
                        y3="1.224759"
                        z3="-0.260248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.751958"
                        y3="-1.225873"
                        z3="-0.255917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.420852"
                        y3="-0.001033"
                        z3="-0.4928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.925162"
                        y3="-0.00025"
                        z3="-0.009892"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.937934"
                        y3="0.90364"
                        z3="1.520492"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.937968"
                        y3="-0.897579"
                        z3="1.52408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.899866"
                        y3="2.174503"
                        z3="0.385589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.899462"
                        y3="-2.172974"
                        z3="0.393288"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.267972"
                        y3="2.17454"
                        z3="-0.441141"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.267591"
                        y3="-2.176378"
                        z3="-0.433401"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.455989"
                        y3="-0.00175"
                        z3="-0.853527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.5374</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s8s9;s1s2s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
