<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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="4.4229"
                        y3="1.6095"
                        z3="-0.3425"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.4230"
                        y3="1.6096"
                        z3="-0.3425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3868"
                        y3="-0.0234"
                        z3="-0.7865"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3868"
                        y3="-0.0234"
                        z3="-0.7865"/>
                  <atom elementType="O" id="a5" x3="2.3429" y3="1.1414" z3="1.2150"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.3430"
                        y3="1.1412"
                        z3="1.2150"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2081"
                        y3="-0.6075"
                        z3="-0.4379"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2080"
                        y3="-0.6074"
                        z3="-0.4380"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0001"
                        y3="-0.0085"
                        z3="-0.7954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2079"
                        y3="-1.8054"
                        z3="0.2769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2079"
                        y3="-1.8053"
                        z3="0.2767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0000"
                        y3="-2.4043"
                        z3="0.6342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9121"
                        y3="0.8918"
                        z3="0.1557"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9122"
                        y3="0.8917"
                        z3="0.1558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0002"
                        y3="0.9246"
                        z3="-1.3534"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1453"
                        y3="-2.2775"
                        z3="0.5581"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1454"
                        y3="-2.2774"
                        z3="0.5578"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0001"
                        y3="-3.3369"
                        z3="1.1907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</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/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16748.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=000145725.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">13 14 7 13 8 14 13 14 9 10 9 11 15 12 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7452 1.7453 1.3609 1.4147 1.3609 1.4147 1.2282 1.2281 1.3949 1.395 1.395 1.3949 1.0872 1.3948 1.0866 1.3949 1.0866 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">7 8 3 3 9 4 4 9 7 7 8 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">13 14 9 10 10 9 11 11 8 15 15 12 16 16 12 17 17 11 18 18 3 5 5 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">115.3835 115.3851 120.0064 119.9971 119.9965 120.0205 119.9858 119.9937 119.9974 119.9995 120.0031 120.0083 120.3705 119.6212 120.0109 120.3696 119.6195 119.9931 120.0054 120.0015 113.4136 124.3217 122.2647 113.4143 124.3251 122.2606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">13 13 5 7 7 14 14 6 8 8 3 3 10 10 3 3 9 9 4 4 11 11 4 4 9 9 7 7 16 16 8 8 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">7 7 13 13 13 8 8 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">9 10 1 1 5 9 11 2 2 6 8 15 8 15 12 16 12 16 7 15 7 15 12 17 12 17 11 18 11 18 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">90.0053 -90.0001 179.9936 179.9917 -0.002 -90.007 89.9992 179.9938 179.9938 0.0 179.9987 0.0578 0.0041 -179.9368 -179.9946 -0.0241 0.0 179.9705 179.998 -0.0611 -0.0081 179.9327 -179.998 0.0269 0.0081 -179.9669 0.0 -179.9996 -179.9707 0.0296 -0.0041 179.9955 179.9712 -0.0292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">88</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= 5050 NPrTT= 25504 LenC2= 4382 LenP2D= 14651.</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= 164 RedAO= T EigKep= 6.08D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 20 out of a maximum of 88</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">0.00259 0.01498 0.01536 0.02106 0.02144 0.02155 0.02157 0.02164 0.02198 0.02209 0.02255 0.02373 0.02698 0.04939 0.05016 0.12444 0.13703 0.16000 0.16000 0.16001 0.21414 0.22343 0.23521 0.24232 0.25000 0.25000 0.25001 0.25123 0.25547 0.27637 0.30949 0.34889 0.35150 0.35207 0.35289 0.36849 0.40935 0.42494 0.42661 0.43279 0.46469 0.46488 0.46561 0.49663 0.52774 0.60399 0.90145 0.91875</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.91450398D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00092429 0.00000149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="78">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="78">3.48361 3.48360 2.72648 2.60026 2.72646 2.60023 2.32436 2.32436 2.65737 2.66842 2.65737 2.66840 2.06406 2.66921 2.06061 2.66921 2.06062 2.06807 2.14976 2.14966 1.95497 2.19456 2.13366 1.95502 2.19449 2.13368 2.06068 2.11126 2.11125 2.05153 2.12119 2.11046 2.05152 2.12119 2.11048 2.13531 2.07394 2.07393 1.85814 2.15342 2.27162 1.85815 2.15345 2.27158 3.13516 -0.00715 3.14022 -3.13862 0.00434 -3.13439 0.00808 3.14077 3.13705 -0.00372 3.14129 0.00044 0.00039 -3.14046 -3.14114 0.00105 -0.00034 -3.14133 -3.14115 -0.00030 -0.00041 3.14045 3.14100 -0.00125 0.00037 3.14131 0.00030 -3.14091 3.14129 0.00009 -0.00031 3.14089 -3.14126 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="78">0.00003 0.00003 0.00000 -0.00019 0.00002 -0.00017 0.00026 0.00027 0.00002 0.00001 0.00001 0.00003 0.00003 0.00007 0.00000 0.00008 -0.00001 0.00005 0.00008 0.00014 0.00010 -0.00013 0.00003 0.00008 -0.00010 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00003 -0.00004 0.00008 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00007 0.00003 -0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="78">-0.00002 -0.00002 0.00002 -0.00031 0.00001 -0.00031 0.00017 0.00017 0.00026 -0.00005 0.00027 -0.00006 -0.00001 0.00015 0.00001 0.00014 0.00001 0.00005 0.00020 0.00015 0.00001 0.00007 -0.00007 0.00002 0.00004 -0.00006 0.00013 -0.00007 -0.00006 -0.00014 0.00037 -0.00023 -0.00014 0.00036 -0.00022 0.00029 -0.00014 -0.00014 0.00013 -0.00021 0.00009 0.00013 -0.00021 0.00007 0.00257 0.00360 0.00002 -0.00071 -0.00073 -0.00261 -0.00365 0.00027 0.00086 0.00058 0.00070 0.00010 -0.00029 -0.00089 -0.00093 -0.00090 0.00020 0.00023 -0.00070 -0.00010 0.00030 0.00090 0.00093 0.00088 -0.00021 -0.00025 -0.00011 -0.00030 -0.00014 -0.00033 0.00012 0.00030 0.00016 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="78">0.00020 0.00020 -0.00002 -0.00039 0.00004 -0.00033 0.00020 0.00021 -0.00022 0.00002 -0.00022 0.00007 0.00010 0.00005 -0.00002 0.00006 -0.00005 0.00011 0.00005 0.00039 0.00040 -0.00064 0.00024 0.00028 -0.00046 0.00018 -0.00017 0.00008 0.00009 -0.00012 0.00027 -0.00015 -0.00009 0.00029 -0.00021 -0.00004 0.00001 0.00002 0.00017 -0.00003 -0.00014 0.00013 -0.00010 -0.00003 -0.00086 -0.00159 0.00141 0.00037 -0.00105 0.00083 0.00149 0.00081 0.00109 0.00027 -0.00013 -0.00058 0.00057 0.00012 0.00074 0.00065 -0.00006 -0.00015 0.00007 0.00052 -0.00056 -0.00011 -0.00068 -0.00057 0.00004 0.00015 -0.00050 0.00000 -0.00041 0.00009 0.00050 0.00001 0.00040 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="78">0.00019 0.00019 0.00001 -0.00070 0.00005 -0.00064 0.00038 0.00038 0.00005 -0.00003 0.00005 0.00001 0.00009 0.00019 -0.00001 0.00020 -0.00004 0.00016 0.00025 0.00054 0.00041 -0.00058 0.00017 0.00030 -0.00042 0.00012 -0.00004 0.00002 0.00003 -0.00026 0.00064 -0.00038 -0.00023 0.00066 -0.00043 0.00025 -0.00013 -0.00012 0.00030 -0.00024 -0.00006 0.00026 -0.00030 0.00004 0.00171 0.00201 0.00143 -0.00035 -0.00178 -0.00178 -0.00216 0.00109 0.00194 0.00086 0.00057 -0.00048 0.00028 -0.00077 -0.00019 -0.00025 0.00014 0.00008 -0.00063 0.00042 -0.00027 0.00078 0.00024 0.00031 -0.00017 -0.00010 -0.00061 -0.00030 -0.00055 -0.00024 0.00062 0.00031 0.00056 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="78">3.48379 3.48378 2.72649 2.59956 2.72651 2.59959 2.32474 2.32474 2.65742 2.66839 2.65742 2.66841 2.06415 2.66940 2.06060 2.66941 2.06059 2.06823 2.15001 2.15021 1.95538 2.19398 2.13382 1.95532 2.19407 2.13380 2.06063 2.11128 2.11128 2.05127 2.12183 2.11008 2.05128 2.12185 2.11006 2.13556 2.07381 2.07381 1.85844 2.15318 2.27157 1.85842 2.15314 2.27162 3.13687 -0.00514 -3.14153 -3.13897 0.00256 -3.13618 0.00592 -3.14133 3.13899 -0.00286 -3.14132 -0.00004 0.00067 -3.14123 -3.14133 0.00080 -0.00019 -3.14124 3.14140 0.00012 -0.00067 3.14123 3.14124 -0.00094 0.00020 3.14120 -0.00031 -3.14120 3.14074 -0.00015 0.00031 3.14120 -3.14070 0.00019</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">0.000265 0.000065 0.002695 0.000924</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">-6.837289e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">13 14 7 13 8 14 13 14 9 10 9 11 15 12 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8434 1.8434 1.4428 1.376 1.4428 1.376 1.23 1.23 1.4062 1.4121 1.4062 1.4121 1.0923 1.4125 1.0904 1.4125 1.0904 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">7 8 3 3 9 4 4 9 7 7 8 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">13 14 9 10 10 9 11 11 8 15 15 12 16 16 12 17 17 11 18 18 3 5 5 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">123.1721 123.1667 112.0117 125.7388 122.2495 112.0143 125.7349 122.2507 118.068 120.9662 120.9658 117.5441 121.5353 120.9205 117.5433 121.535 120.9217 122.3444 118.828 118.8276 106.4638 123.3817 130.1545 106.4644 123.3835 130.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">13 13 5 7 7 14 14 6 8 8 3 3 10 10 3 3 9 9 4 4 11 11 4 4 9 9 7 7 16 16 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 7 13 13 13 8 8 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">9 10 1 1 5 9 11 2 2 6 8 15 8 15 12 16 12 16 7 15 7 15 12 17 12 17 11 18 11 18 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">179.6312 -0.4099 -180.0785 -179.8297 0.2488 -179.5875 0.463 -180.0473 179.7396 -0.2131 -180.0171 0.0254 0.0223 -179.9352 -179.9743 0.0602 -0.0193 -179.9848 180.0252 -0.0173 -0.0232 179.9343 179.9658 -0.0717 0.0211 179.9836 0.0171 -179.9606 179.9828 0.0051 -0.018 179.9598 -179.9807</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="4.4229"
                                 y3="1.6095"
                                 z3="-0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.4230"
                                 y3="1.6096"
                                 z3="-0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3868"
                                 y3="-0.0234"
                                 z3="-0.7865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.3868"
                                 y3="-0.0234"
                                 z3="-0.7865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.3429" y3="1.1414" z3="1.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.3430"
                                 y3="1.1412"
                                 z3="1.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.2081"
                                 y3="-0.6075"
                                 z3="-0.4379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2080"
                                 y3="-0.6074"
                                 z3="-0.4380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0001"
                                 y3="-0.0085"
                                 z3="-0.7954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2079"
                                 y3="-1.8054"
                                 z3="0.2769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2079"
                                 y3="-1.8053"
                                 z3="0.2767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0000"
                                 y3="-2.4043"
                                 z3="0.6342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9121"
                                 y3="0.8918"
                                 z3="0.1557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9122"
                                 y3="0.8917"
                                 z3="0.1558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.0002"
                                 y3="0.9246"
                                 z3="-1.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.1453"
                                 y3="-2.2775"
                                 z3="0.5581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1454"
                                 y3="-2.2774"
                                 z3="0.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0001"
                                 y3="-3.3369"
                                 z3="1.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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="164">0.74387 1.22397 0.97500 1.00980 1.10519 0.89601 1.78663 1.79837 1.80238 0.22802 0.22724 0.22670 0.72368 0.87193 0.92549 0.61303 0.85784 0.91393 0.74387 1.22397 0.97500 1.00980 1.10519 0.89602 1.78663 1.79837 1.80237 0.22802 0.22725 0.22670 0.72369 0.87189 0.92548 0.61313 0.85783 0.91395 1.13228 0.85937 0.94607 0.88527 1.11309 1.15452 1.19526 0.25647 0.31613 0.37321 1.13228 0.85937 0.94607 0.88528 1.11302 1.15458 1.19526 0.25644 0.31619 0.37321 1.13258 0.85906 0.98621 0.84542 1.16595 1.13312 1.06695 0.33256 0.36550 0.23586 1.13258 0.85907 0.98621 0.84536 1.16593 1.13312 1.06705 0.33251 0.36547 0.23582 1.17432 0.81399 0.77493 0.27368 0.80853 0.90583 0.86979 -0.09875 -0.05784 0.09701 1.17432 0.81399 0.77493 0.27367 0.80854 0.90583 0.86978 -0.09877 -0.05787 0.09708 1.17430 0.81402 0.75221 0.53497 0.91101 0.90751 0.83415 0.11255 0.20389 0.23422 1.17434 0.81406 0.75427 0.54152 0.95333 0.87948 0.80610 0.14750 0.10646 0.18801 1.17434 0.81406 0.75426 0.54159 0.95329 0.87949 0.80608 0.14753 0.10639 0.18801 1.17438 0.81413 0.75835 0.50639 0.91475 0.90320 0.80703 -0.08404 0.15435 0.20502 1.17459 0.81420 0.81357 0.32968 0.84121 0.79622 0.82810 0.09835 0.15691 0.13449 1.17459 0.81420 0.81356 0.32971 0.84121 0.79621 0.82811 0.09834 0.15689 0.13449 0.51079 0.21950 0.51466 0.22851 0.51464 0.22856 0.51741 0.23790</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0005 -2.5100 -1.1221</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.2079 -85.7565 -98.9711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0001 -0.0015 -9.0981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4373 5.8886 -7.3259 0.0001 -0.0015 -9.0981</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0173 -76.3641 7.2948 0.0007 -26.1479 7.2281 0.0022 -25.1459 7.9640 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4351.1718 -1044.0777 -324.2795 0.0298 -0.0103 0.0141 -13.1148 -0.0012 25.1528 -895.9510 -844.0693 -235.9317 -31.9055 -0.0028 0.0036</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="4.742882"
                                 y3="1.484542"
                                 z3="-1.001232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.742963"
                                 y3="1.484793"
                                 z3="-1.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.35774"
                                 y3="0.592759"
                                 z3="-0.506004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.357734"
                                 y3="0.592228"
                                 z3="-0.507017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.080013"
                                 y3="-0.810346"
                                 z3="0.302776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.079785"
                                 y3="-0.810169"
                                 z3="0.30336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.205796"
                                 y3="-0.162833"
                                 z3="-0.07734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.205795"
                                 y3="-0.16303"
                                 z3="-0.077789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000017"
                                 y3="0.466457"
                                 z3="-0.434471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.237395"
                                 y3="-1.391069"
                                 z3="0.618629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.237484"
                                 y3="-1.391273"
                                 z3="0.618146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000061"
                                 y3="-1.983636"
                                 z3="0.954306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.652319"
                                 y3="0.190941"
                                 z3="-0.269413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.652255"
                                 y3="0.190466"
                                 z3="-0.270092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.000036"
                                 y3="1.416234"
                                 z3="-0.973861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.179317"
                                 y3="-1.868741"
                                 z3="0.890012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.179448"
                                 y3="-1.869069"
                                 z3="0.889183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000092"
                                 y3="-2.935454"
                                 z3="1.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 9.485845 0.000000 2.594115 7.173572 0.000000 7.173509 2.594111 4.715475 0.000000 2.721459 9.209279 2.364117 6.638341 0.000000 9.209078 2.721477 6.638147 2.364082 8.159798 0.000000 4.009788 6.241349 1.442791 3.667900 2.970671 5.338665 0.000000 6.241314 4.009749 3.667883 1.442781 5.338877 2.970502 2.411591 0.000000 4.883901 4.883967 2.362187 2.362218 4.338217 4.338081 1.406219 1.406221 0.000000 4.814720 6.830557 2.540776 4.257406 2.918472 5.358101 1.412068 2.821747 2.467899 0.000000 6.830628 4.814543 4.257432 2.540714 5.358424 2.918124 2.821769 1.412059 2.467908 2.474879 0.000000 6.192568 6.192413 3.785438 3.785389 4.295126 4.294753 2.415308 2.415289 2.816320 1.412485 1.412485 0.000000 1.843445 8.525793 1.375997 6.028120 1.229999 7.817654 2.479420 4.874760 3.666397 3.020469 5.215489 4.423365 0.000000 8.525698 1.843440 6.028062 1.375983 7.817785 1.229999 4.874693 2.479336 3.666372 5.215339 3.020262 4.423165 7.304574 0.000000 4.743417 4.743569 2.540821 2.540868 4.820132 4.820072 2.179693 2.179690 1.092254 3.456593 3.456593 3.908574 3.916218 3.916252 0.000000 4.625276 7.920720 2.835432 5.347233 2.253373 6.375037 2.189437 3.912170 3.457854 1.090429 3.460696 2.183352 2.785012 6.292329 4.360545 0.000000 7.920798 4.624987 5.347263 2.835338 6.375392 2.252940 3.912198 2.189430 3.457862 3.460709 1.090435 2.183368 6.292495 2.784737 4.360539 4.358766 0.000000 6.946967 6.946756 4.691404 4.691342 4.752190 4.751769 3.407633 3.407613 3.910696 2.164134 2.164129 1.094376 5.121083 5.120849 5.002949 2.500597 2.500612 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2992131 0.1882264 0.1644080</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= 158 158 158 158 158 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25504 LenC2= 4258 LenP2D= 14179.</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= 164 RedAO= T EigKep= 7.24D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 156 156 156 156 156 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">-1526.91780911834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1521.61458534200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.303223776336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1526.80785766417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.193272322174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32477007329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516912409117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.31935741517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005412658124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32722955529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007872140126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32863793994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001408384645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32878703001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149090075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32880236706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015337048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889019488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087827818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889051327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889036787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889059073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889060573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889060629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889060630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.32889060631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1527.32889061</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">1.522891334343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.639952842664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.573736708948e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884437.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101242 IEndB=      101242 NGot=   402653184 MDV=   311014728</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014728 LenY=   310987391</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=  13530 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">1.88448141e-04 -9.87518789e-01 -4.41484258e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021951681 0.005987015 -0.014550642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021911511 0.005963199 -0.014535355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056049399 0.028863150 -0.017045738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056040022 0.028880216 -0.017065003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942691 0.005631111 0.008638303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896817 0.005665135 0.008771827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041629318 -0.021632077 0.011706339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041603838 -0.021620528 0.011703211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019950 0.012930409 -0.009584124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012656726 -0.008250067 0.004105476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012621533 -0.008332417 0.004160521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065027 -0.004315632 0.000227985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031406750 -0.014626441 0.010688220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031349834 -0.014642484 0.010542789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001475 0.005369890 -0.002323826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006190858 -0.000657185 0.000924287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153576 -0.000640476 0.000913404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000952 -0.004572817 0.002722326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056049399</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018464559</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">-1527.35373768772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35421260815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474920427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35420562854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006979603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35421612344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010494897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437485531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158731868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437413819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000717121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437534269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001204502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437540159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437550595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437551305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437551320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437551321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437551323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1527.35437551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.522165587002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.555809834541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531932167622e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884437.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101242 IEndB=      101242 NGot=   402653184 MDV=   311014728</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014728 LenY=   310987391</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-100.733823 -100.733820 -18.875278 -18.875274 -18.826462 -18.826461 -10.111522 -10.111517 -10.020476 -10.020466 -9.954457 -9.952032 -9.948906 -9.948878 -9.212481 -9.212475 -7.038535 -7.038531 -7.025139 -7.025135 -7.023471 -7.023467 -1.079532 -1.079113 -1.010273 -1.009588 -0.835405 -0.804667 -0.796200 -0.734518 -0.732974 -0.654585 -0.627948 -0.594194 -0.522119 -0.494092 -0.492456 -0.483010 -0.465885 -0.463551 -0.461527 -0.460562 -0.437890 -0.427356 -0.392227 -0.389623 -0.388526 -0.361894 -0.360945 -0.349011 -0.326627 -0.313013 -0.307511 -0.302781 -0.302033 -0.281953 -0.280728 -0.262849 -0.256900 -0.104447 -0.096156 -0.074557 -0.070072 -0.061752 -0.054662 0.027191 0.056393 0.062047 0.107102 0.109207 0.121733 0.129049 0.129864 0.144609 0.195815 0.201049 0.213477 0.214866 0.225043 0.233827 0.243806 0.266868 0.271317 0.275925 0.299392 0.300876 0.303251 0.306659 0.330675 0.337627 0.349154 0.365352 0.380484 0.381802 0.387900 0.395721 0.420920 0.425604 0.437787 0.463940 0.486571 0.512999 0.541698 0.562976 0.566357 0.582766 0.597423 0.617374 0.624540 0.626813 0.632214 0.649460 0.660326 0.671322 0.673456 0.689971 0.698782 0.710740 0.727219 0.759559 0.778002 0.831153 0.843301 0.848206 0.878982 0.889471 0.915280 0.922293 0.975813 1.002574 1.007538 1.039178 1.073763 1.162743 1.205788 1.292161 1.299617 1.404451 1.587438 1.599544 1.630498 1.673132 5.843719 5.844252 5.861062 5.861626 5.873356 5.873753 8.706927 8.725961 22.219503 22.287674 22.305711 22.479339 22.506797 22.595956 22.644058 22.729331 41.442229 41.444434 41.445736 41.464449 217.596243 217.617871</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">137.016871 137.016871 29.114535 29.114733 29.116446 29.116448 15.958416 15.958980 15.956763 15.957891 15.952850 15.955563 15.953700 15.954974 21.398407 21.398398 20.478919 20.478919 20.497250 20.497250 20.499046 20.499046 2.544440 2.549298 2.826363 2.839099 1.711849 2.750435 2.754143 1.760281 2.089800 1.899015 2.179168 1.547282 2.115904 1.743150 1.338336 2.278766 1.609809 2.342952 1.678660 2.272840 2.002737 1.298816 1.390029 1.581680 1.979350 2.320955 2.051186 1.954298 1.861168 2.412686 2.396742 2.409254 2.410591 2.607757 2.621341 1.459067 1.601272 2.098237 2.133368 1.834881 3.177891 3.164796 2.125316 2.354045 2.394120 1.870529 2.330276 2.023225 1.381953 1.883780 2.029110 2.174469 2.223962 1.201997 1.202513 1.523177 1.187534 1.780071 1.383167 1.479717 1.295534 1.496255 1.776606 1.319482 1.347378 2.028301 1.695923 1.407730 1.667584 2.139529 1.526115 2.253903 1.497610 2.694256 2.153157 2.722813 1.461513 3.271641 2.380791 2.868665 2.539429 2.646752 3.216431 3.042094 2.102346 2.921748 2.943228 3.016843 2.936311 2.790504 2.966734 2.386969 2.466752 2.899149 2.864787 2.989984 2.585220 2.708182 2.705602 2.779277 2.808094 2.816213 2.846317 2.899316 2.677517 2.896233 3.167231 3.341442 2.899988 2.979470 3.240313 3.294007 2.738883 2.874532 2.974447 3.048762 4.893310 4.943000 5.298380 5.371812 16.516313 16.516222 16.514444 16.515334 16.574671 16.575139 34.815060 34.825101 57.406336 57.398225 57.396638 57.404584 57.405553 57.395942 57.397844 57.383211 105.847271 105.846643 105.846984 105.846640 561.829756 561.853523</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.522165587002D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2120.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:53:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O O O C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.070914 0.070844 -0.231658 -0.231681 -0.123224 -0.123123 0.438513 0.438502 -0.478831 -0.365059 -0.365034 -0.153557 0.012679 0.012699 0.269712 0.256823 0.256796 0.244685</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.82646 -10.11152 -10.11152 -10.02048 -10.02047 -9.95446 -9.95203 -9.94891 -9.94888 -9.21248 -9.21247 -7.03853 -7.03853 -7.02514 -7.02514 -7.02347 -7.02347 -1.07953 -1.07911 -1.01027 -1.00959 -0.83540 -0.80467 -0.79620 -0.73452 -0.73297 -0.65459 -0.62795 -0.59419 -0.52212 -0.49409 -0.49246 -0.48301 -0.46588 -0.46355 -0.46153 -0.46056 -0.43789 -0.42736 -0.39223 -0.38962 -0.38853 -0.36189 -0.36095 -0.34901 -0.32663 -0.31301 -0.30751 -0.30278 -0.30203 -0.28195 -0.28073 -0.26285 -0.25690</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10445 -0.09616 -0.07456 -0.07007 -0.06175 -0.05466 0.02719 0.05639 0.06205 0.10710 0.10921 0.12173 0.12905 0.12986 0.14461 0.19582 0.20105 0.21348 0.21487 0.22504 0.23383 0.24381 0.26687 0.27132 0.27592 0.29939 0.30088 0.30325 0.30666 0.33067 0.33763 0.34915 0.36535 0.38048 0.38180 0.38790 0.39572 0.42092 0.42560 0.43779 0.46394 0.48657 0.51300 0.54170 0.56298 0.56636 0.58277 0.59742 0.61737 0.62454 0.62681 0.63221 0.64946 0.66033 0.67132 0.67346 0.68997 0.69878 0.71074 0.72722 0.75956 0.77800 0.83115 0.84330 0.84821 0.87898 0.88947 0.91528 0.92229 0.97581 1.00257 1.00754 1.03918 1.07376 1.16274 1.20579 1.29216 1.29962 1.40445 1.58744 1.59954 1.63050 1.67313 5.84372 5.84425 5.86106 5.86163 5.87336 5.87375 8.70693 8.72596 22.21950 22.28767 22.30571 22.47934 22.50680 22.59596 22.64406 22.72933 41.44223 41.44443 41.44574 41.46445 217.59624 217.61787</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-100.73382 -100.73382 -18.87528 -18.87527 -18.82646 -18.82646 -10.11152 -10.11152 -10.02048 -10.02047 -9.95446 -9.95203 -9.94891 -9.94888 -9.21248 -9.21247 -7.03853 -7.03853 -7.02514 -7.02514 -7.02347 -7.02347 -1.07953 -1.07911 -1.01027 -1.00959 -0.83540 -0.80467 -0.79620 -0.73452 -0.73297 -0.65459 -0.62795 -0.59419 -0.52212 -0.49409 -0.49246 -0.48301 -0.46588 -0.46355 -0.46153 -0.46056 -0.43789 -0.42736 -0.39223 -0.38962 -0.38853 -0.36189 -0.36095 -0.34901 -0.32663 -0.31301 -0.30751 -0.30278 -0.30203 -0.28195 -0.28073 -0.26285 -0.25690 -0.10445 -0.09616 -0.07456 -0.07007 -0.06175 -0.05466 0.02719 0.05639 0.06205 0.10710 0.10921 0.12173 0.12905 0.12986 0.14461 0.19582 0.20105 0.21348 0.21487 0.22504 0.23383 0.24381 0.26687 0.27132 0.27592 0.29939 0.30088 0.30325 0.30666 0.33067 0.33763 0.34915 0.36535 0.38048 0.38180 0.38790 0.39572 0.42092 0.42560 0.43779 0.46394 0.48657 0.51300 0.54170 0.56298 0.56636 0.58277 0.59742 0.61737 0.62454 0.62681 0.63221 0.64946 0.66033 0.67132 0.67346 0.68997 0.69878 0.71074 0.72722 0.75956 0.77800 0.83115 0.84330 0.84821 0.87898 0.88947 0.91528 0.92229 0.97581 1.00257 1.00754 1.03918 1.07376 1.16274 1.20579 1.29216 1.29962 1.40445 1.58744 1.59954 1.63050 1.67313 5.84372 5.84425 5.86106 5.86163 5.87336 5.87375 8.70693 8.72596 22.21950 22.28767 22.30571 22.47934 22.50680 22.59596 22.64406 22.72933 41.44223 41.44443 41.44574 41.46445 217.59624 217.61787</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74388 1.22396 0.97513 1.01020 1.10163 0.90745 1.79571 1.79241 1.79840 0.22766 0.22816 0.22790 0.83532 0.79028 0.86464 0.81586 0.76635 0.89653 0.74388 1.22396 0.97513 1.01020 1.10163 0.90745 1.79571 1.79239 1.79842 0.22767 0.22816 0.22790 0.83530 0.79004 0.86491 0.81583 0.76603 0.89688 1.13236 0.85928 0.95420 0.87789 0.97326 1.22094 1.24058 0.10644 0.40700 0.44188 1.13236 0.85928 0.95420 0.87789 0.97326 1.22095 1.24058 0.10643 0.40703 0.44183 1.13259 0.85907 0.98683 0.84381 1.25524 1.06484 1.04516 0.37109 0.24889 0.32922 1.13259 0.85907 0.98683 0.84381 1.25526 1.06498 1.04501 0.37112 0.24900 0.32908 1.17448 0.81402 0.77694 0.31774 0.78153 0.88489 0.85704 -0.10385 -0.03660 0.13245 1.17448 0.81402 0.77694 0.31774 0.78154 0.88494 0.85699 -0.10384 -0.03663 0.13248 1.17429 0.81405 0.74830 0.59436 0.89542 0.91921 0.83181 0.12621 0.20279 0.21528 1.17434 0.81411 0.75208 0.54952 0.96414 0.86520 0.80230 0.11437 0.09891 0.19260 1.17434 0.81411 0.75208 0.54954 0.96415 0.86520 0.80230 0.11435 0.09892 0.19258 1.17441 0.81410 0.75614 0.55404 0.90489 0.90181 0.79573 -0.08055 0.15034 0.20759 1.17463 0.81418 0.80695 0.34386 0.81253 0.83434 0.78917 0.12231 0.09991 0.14807 1.17463 0.81418 0.80695 0.34386 0.81254 0.83430 0.78920 0.12230 0.09996 0.14801 0.50335 0.19506 0.50541 0.19343 0.50540 0.19342 0.51271 0.24265</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 Cl O O O O C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.001451 -0.001446 -0.213825 -0.213806 -0.136738 -0.136755 0.401357 0.401340 -0.521711 -0.327586 -0.327570 -0.178499 0.054057 0.054067 0.301594 0.301161 0.301177 0.244636</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">-1.29680578e-04 -4.23386810e-01 2.33563906e-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">-0.0003 -1.0761 0.5937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2290</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.9984 -89.9808 -92.2917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0036 0.0071 -1.5068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.5747 9.4428 7.1319 0.0036 0.0071 -1.5068</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0124 -39.1141 60.1352 -0.0126 6.3360 15.0582 0.0110 -12.2118 29.5745 -0.0085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6641.4357 -760.9075 -350.2421 0.0469 0.1747 -0.0186 169.4981 0.0689 203.9704 -1158.9305 -1055.3526 -176.1184 87.7158 0.0266 0.0129</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">-1527.3543755</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.602E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.325E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.3229125,7.0204973,5.3024152,0.0026928,0.0052698,-1.1202491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H4Cl2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0001297 -0.4233868 0.2335639</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="4.74288244"
                        y3="1.48454175"
                        z3="-1.00123194">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000029554 0.000033665 0.000026163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031647 0.000004886 -0.000021746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000231055 -0.000150946 0.000158063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000224961 -0.000168921 0.000111974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000083784 -0.000187409 0.000175272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000097897 -0.000230315 0.000093885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000156208 0.000099075 -0.000054245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000158477 0.000087893 -0.000076457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004294 -0.000068294 -0.000013594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000214865 0.000041561 -0.000014643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000207116 0.000034084 -0.000007631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000141 0.000009394 -0.000038884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000273037 0.000235957 -0.000296719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000267771 0.000344161 -0.000111243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000433 0.000044096 0.000014953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026427 -0.000035720 0.000024856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000034752 -0.000035667 0.000024345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000756 -0.000057501 0.000005648</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.74296294"
                        y3="1.48479334"
                        z3="-1.00039563"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.35774019"
                        y3="0.59275853"
                        z3="-0.50600388"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3577343"
                        y3="0.59222803"
                        z3="-0.50701678"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.08001316"
                        y3="-0.81034555"
                        z3="0.30277605"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.07978462"
                        y3="-0.8101686"
                        z3="0.30336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.20579608"
                        y3="-0.16283262"
                        z3="-0.07733966"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20579469"
                        y3="-0.16303042"
                        z3="-0.07778877"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00001683"
                        y3="0.46645655"
                        z3="-0.43447143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.23739541"
                        y3="-1.39106892"
                        z3="0.6186292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.23748352"
                        y3="-1.39127279"
                        z3="0.61814646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00006103"
                        y3="-1.98363641"
                        z3="0.95430645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.65231888"
                        y3="0.19094109"
                        z3="-0.26941309"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65225485"
                        y3="0.19046567"
                        z3="-0.27009175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.00003595"
                        y3="1.41623436"
                        z3="-0.97386056"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.17931737"
                        y3="-1.86874097"
                        z3="0.8900119"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.17944847"
                        y3="-1.86906914"
                        z3="0.88918314"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00009189"
                        y3="-2.93545389"
                        z3="1.49440031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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(C8H4Cl2O4)]</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="4.74288"
                        y3="1.48454"
                        z3="-1.00123"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.74296"
                        y3="1.48479"
                        z3="-1.0004"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.35774"
                        y3="0.59276"
                        z3="-0.5060"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.35773"
                        y3="0.59223"
                        z3="-0.50702"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.08001"
                        y3="-0.81035"
                        z3="0.30278"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.07979"
                        y3="-0.81017"
                        z3="0.30336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2058"
                        y3="-0.16283"
                        z3="-0.07734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2058"
                        y3="-0.16303"
                        z3="-0.07779"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00002"
                        y3="0.46646"
                        z3="-0.43447"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2374"
                        y3="-1.39107"
                        z3="0.61863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.23748"
                        y3="-1.39127"
                        z3="0.61815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00006"
                        y3="-1.98364"
                        z3="0.95431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.65232"
                        y3="0.19094"
                        z3="-0.26941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65226"
                        y3="0.19047"
                        z3="-0.27009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.00004"
                        y3="1.41623"
                        z3="-0.97386"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.17932"
                        y3="-1.86874"
                        z3="0.89001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.17945"
                        y3="-1.86907"
                        z3="0.88918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00009"
                        y3="-2.93545"
                        z3="1.4944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</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/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17646.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=000145725-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000347 0.000137 0.015870 0.004987</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.418605e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">974.3576888125</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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="4.742882"
                                 y3="1.484542"
                                 z3="-1.001232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.742963"
                                 y3="1.484793"
                                 z3="-1.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.35774"
                                 y3="0.592759"
                                 z3="-0.506004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.357734"
                                 y3="0.592228"
                                 z3="-0.507017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.080013"
                                 y3="-0.810346"
                                 z3="0.302776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.079785"
                                 y3="-0.810169"
                                 z3="0.30336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.205796"
                                 y3="-0.162833"
                                 z3="-0.07734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.205795"
                                 y3="-0.16303"
                                 z3="-0.077789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000017"
                                 y3="0.466457"
                                 z3="-0.434471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.237395"
                                 y3="-1.391069"
                                 z3="0.618629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.237484"
                                 y3="-1.391273"
                                 z3="0.618146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000061"
                                 y3="-1.983636"
                                 z3="0.954306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.652319"
                                 y3="0.190941"
                                 z3="-0.269413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.652255"
                                 y3="0.190466"
                                 z3="-0.270092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.000036"
                                 y3="1.416234"
                                 z3="-0.973861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.179317"
                                 y3="-1.868741"
                                 z3="0.890012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.179448"
                                 y3="-1.869069"
                                 z3="0.889183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000092"
                                 y3="-2.935454"
                                 z3="1.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 9.485845 0.000000 2.594115 7.173572 0.000000 7.173508 2.594111 4.715474 0.000000 2.721460 9.209279 2.364118 6.638341 0.000000 9.209078 2.721477 6.638148 2.364083 8.159798 0.000000 4.009788 6.241349 1.442791 3.667899 2.970671 5.338665 0.000000 6.241314 4.009748 3.667883 1.442780 5.338878 2.970502 2.411591 0.000000 4.883900 4.883968 2.362187 2.362217 4.338217 4.338082 1.406219 1.406221 0.000000 4.814720 6.830557 2.540777 4.257405 2.918472 5.358101 1.412068 2.821747 2.467899 0.000000 6.830628 4.814542 4.257433 2.540714 5.358424 2.918124 2.821769 1.412059 2.467908 2.474879 0.000000 6.192568 6.192413 3.785438 3.785388 4.295126 4.294753 2.415307 2.415289 2.816320 1.412484 1.412485 0.000000 1.843445 8.525793 1.375997 6.028119 1.229999 7.817655 2.479420 4.874760 3.666396 3.020469 5.215490 4.423364 0.000000 8.525698 1.843440 6.028062 1.375984 7.817786 1.230000 4.874693 2.479336 3.666372 5.215338 3.020262 4.423165 7.304574 0.000000 4.743417 4.743569 2.540821 2.540868 4.820132 4.820073 2.179693 2.179690 1.092254 3.456593 3.456593 3.908573 3.916218 3.916252 0.000000 4.625276 7.920719 2.835433 5.347232 2.253373 6.375037 2.189437 3.912170 3.457854 1.090429 3.460696 2.183351 2.785012 6.292329 4.360545 0.000000 7.920797 4.624987 5.347263 2.835338 6.375392 2.252940 3.912197 2.189430 3.457862 3.460708 1.090434 2.183368 6.292495 2.784738 4.360539 4.358765 0.000000 6.946967 6.946756 4.691404 4.691342 4.752190 4.751769 3.407633 3.407614 3.910696 2.164134 2.164129 1.094376 5.121083 5.120850 5.002949 2.500597 2.500611 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H4Cl2O4</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="-4.742908"
                                 y3="-1.545605"
                                 z3="0.001974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.742937"
                                 y3="-1.545567"
                                 z3="0.002546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.35775"
                                 y3="-0.525609"
                                 z3="-0.005624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.357724"
                                 y3="-0.525722"
                                 z3="-0.006906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.079996"
                                 y3="1.093875"
                                 z3="0.008357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.079802"
                                 y3="1.093874"
                                 z3="0.008711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.205791"
                                 y3="0.34309"
                                 z3="-0.004143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2058"
                                 y3="0.343001"
                                 z3="-0.004702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000024"
                                 y3="-0.380495"
                                 z3="-0.005545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.237367"
                                 y3="1.754803"
                                 z3="-0.002407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.237512"
                                 y3="1.754703"
                                 z3="-0.003001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0001"
                                 y3="2.435822"
                                 z3="-0.00169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.652321"
                                 y3="-0.059365"
                                 z3="0.002735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.652253"
                                 y3="-0.059405"
                                 z3="0.001694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.000061"
                                 y3="-1.472746"
                                 z3="-0.007938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.17928"
                                 y3="2.304198"
                                 z3="-0.001082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.179485"
                                 y3="2.304004"
                                 z3="-0.002094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.000149"
                                 y3="3.530196"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2992131 0.1882264 0.1644080</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= 5050 NPrTT= 25504 LenC2= 4258 LenP2D= 14179.</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= 164 RedAO= T EigKep= 7.24D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 156 156 156 156 156 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">-1526.98840058258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1526.17567534572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.812725236869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1526.90642483023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.730749484512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.34844121773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442016387504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.34980316535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001361947620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35350969282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003706527469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35438187662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000872183795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35446232773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080451111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35448967403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027346299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35449222610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002552079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437863821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113587897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437885180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437864648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437898790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437900773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437900795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437900802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437900803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.35437900802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1527.35437901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.522165600472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.555809791049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531932122757e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884701.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101506 IEndB=      101506 NGot=   402653184 MDV=   311014464</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014464 LenY=   310987127</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=  13530 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= 402652836 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=93788896.</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= 13530 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= 1.09D-14 1.75D-09 XBig12= 3.46D+02 1.06D+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= 1.09D-14 1.75D-09 XBig12= 2.09D+02 4.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 1.55D+00 2.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 2.90D-03 8.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 1.01D-06 1.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 1.87D-10 1.85D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 3.13D-14 2.21D-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 286 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 124.06 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">194.396 -0.001 133.868 0.004 0.102 43.904</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">312.026 -0.003 310.319 0.008 0.507 62.165</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">PT609S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:56:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-100.73382 -100.73381 -18.87528 -18.87527 -18.82646 -18.82646 -10.11151 -10.11150 -10.02049 -10.02048 -9.95447 -9.95205 -9.94892 -9.94889 -9.21247 -9.21247 -7.03853 -7.03853 -7.02513 -7.02513 -7.02346 -7.02346 -1.07953 -1.07911 -1.01027 -1.00959 -0.83541 -0.80467 -0.79620 -0.73453 -0.73298 -0.65459 -0.62795 -0.59420 -0.52212 -0.49409 -0.49246 -0.48301 -0.46588 -0.46355 -0.46152 -0.46056 -0.43789 -0.42736 -0.39224 -0.38963 -0.38853 -0.36189 -0.36095 -0.34901 -0.32663 -0.31301 -0.30751 -0.30278 -0.30203 -0.28195 -0.28073 -0.26286 -0.25691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10445 -0.09616 -0.07456 -0.07007 -0.06175 -0.05467 0.02718 0.05638 0.06204 0.10711 0.10920 0.12172 0.12909 0.12990 0.14460 0.19578 0.20099 0.21348 0.21484 0.22511 0.23381 0.24378 0.26690 0.27129 0.27594 0.29942 0.30088 0.30318 0.30665 0.33066 0.33762 0.34911 0.36537 0.38043 0.38183 0.38782 0.39571 0.42095 0.42561 0.43777 0.46394 0.48657 0.51308 0.54169 0.56296 0.56635 0.58274 0.59743 0.61738 0.62456 0.62680 0.63220 0.64948 0.66031 0.67122 0.67348 0.68996 0.69875 0.71071 0.72717 0.75955 0.77797 0.83116 0.84326 0.84820 0.87898 0.88949 0.91526 0.92234 0.97581 1.00258 1.00751 1.03908 1.07376 1.16269 1.20574 1.29215 1.29961 1.40444 1.58745 1.59956 1.63053 1.67317 5.84368 5.84422 5.86101 5.86158 5.87334 5.87373 8.70692 8.72596 22.21949 22.28768 22.30572 22.47933 22.50678 22.59594 22.64404 22.72932 41.44223 41.44444 41.44574 41.46445 217.59625 217.61788</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O O O C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.001513 -0.001508 -0.213888 -0.213869 -0.136813 -0.136831 0.401295 0.401278 -0.521653 -0.327663 -0.327648 -0.178505 0.054323 0.054333 0.301585 0.301206 0.301222 0.244651</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.001513 -0.001508 -0.213888 -0.213869 -0.136813 -0.136831 0.401295 0.401278 -0.220068 -0.026457 -0.026426 0.066146 0.054323 0.054333</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">1.38594087e-04 4.83565778e-01 -5.06958065e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94396474e+02 -9.41589181e-04 1.33867949e+02 3.92855953e-03 1.01846833e-01 4.39044987e+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">-5.8002 -0.0024 -0.0022 0.0008 2.6454 2.9027 23.1121 24.8025 57.1046</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">23.1114 24.7605 57.0961 77.0413 80.8356 156.0721 211.1722 244.4640 245.8711 271.1022 287.0396 385.9547 433.4858 451.5904 455.2815 545.0323 568.9146 583.3846 594.4072 595.2656 678.8898 701.3867 761.5437 765.1289 798.9969 880.8043 901.2960 922.8671 983.6769 990.9403 1041.2211 1048.8028 1097.7788 1101.0729 1187.7653 1194.1584 1285.8401 1387.9799 1446.7702 1463.4121 1586.0417 1616.4979 1691.7685 1693.5292 3160.5988 3192.9530 3206.1297 3210.6326</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">18.1040 12.0574 7.4298 9.9433 17.7123 11.7218 18.1750 7.6159 4.8446 12.0548 9.1903 7.9430 19.3519 9.4093 3.0982 10.0534 9.1010 6.4424 12.3853 11.3269 2.4504 8.6772 10.6718 14.4664 1.2860 7.0151 1.5350 1.3493 6.3145 1.3137 3.9354 12.3167 2.1294 1.6925 5.5945 1.1069 1.3418 8.7351 2.7470 2.3645 7.6342 6.9830 12.8008 12.7472 1.0904 1.0937 1.0930 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0057 0.0044 0.0143 0.0348 0.0682 0.1682 0.4775 0.2682 0.1726 0.5220 0.4461 0.6971 2.1425 1.1306 0.3784 1.7596 1.7355 1.2918 2.5782 2.3647 0.6654 2.5150 3.6465 4.9898 0.4837 3.2066 0.7347 0.6771 3.5999 0.7601 2.5138 7.9824 1.5119 1.2090 4.6502 0.9300 1.3071 9.9148 3.3877 2.9835 11.3146 10.7508 21.5858 21.5402 6.4176 6.5694 6.6199 6.6620</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0013 2.4699 0.2468 0.0001 1.0290 2.7978 2.6539 0.0008 0.0000 0.4937 19.2612 2.5700 10.6612 4.3458 4.8275 88.9791 6.4434 0.0029 14.5946 0.0026 22.0262 4.3056 59.3770 108.8262 67.0244 114.3120 47.7759 0.0030 5.9958 3.1006 1162.7118 160.2799 528.3301 52.5617 47.9613 21.1864 12.6281 18.9315 33.3155 128.6084 44.8886 108.5507 290.1386 357.6289 7.6910 3.5601 7.2753 0.3155</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1</array>
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               <property>
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                        z3="-0.506004"/>
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                        z3="-0.270092"/>
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                        x3="0.000036"
                        y3="1.416234"
                        z3="-0.973861"/>
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                        x3="2.179317"
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                        id="a17"
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                        id="a18"
                        x3="-0.000092"
                        y3="-2.935454"
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                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4Cl2O4/c9-7(11)13-5-2-1-3-6(4-5)14-8(10)12/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,7,8,13,14,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18ClClOOO1O1C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s3;s4;s7s8;s7;s8;s10s11;s1s3s5;s2s4s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
