<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.16018"
                        y3="-0.3042"
                        z3="1.03328"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.03571"
                        y3="1.55546"
                        z3="1.44651"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.12412"
                        y3="1.18628"
                        z3="-1.16478"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.63039"
                        y3="1.81045"
                        z3="-1.23667"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.34778"
                        y3="-1.5679"
                        z3="-0.87332"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.88554"
                        y3="-1.03919"
                        z3="1.14626"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.55487"
                        y3="-0.24585"
                        z3="-0.52577"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67915"
                        y3="-0.76109"
                        z3="0.08577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7076"
                        y3="0.3780"
                        z3="0.33181"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79189"
                        y3="-0.39924"
                        z3="0.11659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99518"
                        y3="0.21281"
                        z3="-0.57266"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.45924"
                        y3="-1.32862"
                        z3="1.03135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4556"
                        y3="0.27065"
                        z3="-1.40425"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.82744"
                        y3="0.31362"
                        z3="0.16273"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.36051"
                        y3="-0.44667"
                        z3="-1.38852"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88693"
                        y3="-2.42812"
                        z3="-1.00721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
               </bondArray>
               <formula concise="C4H5Cl4NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.8603</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/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/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-27785.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=000237755.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 35 35 16 16 14 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 3 0 0 2 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 5 6 7 7 7 8 8 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">9 9 9 11 8 16 10 8 10 13 9 12 11 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.7514 1.7551 1.7512 1.7682 1.4205 0.985 1.2159 1.4705 1.4023 1.0239 1.5543 1.1245 1.5158 1.1152 1.1109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">8 8 8 10 5 5 5 7 7 9 1 1 1 2 2 3 6 6 7 4 4 4 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 10 13 13 7 9 12 9 12 12 2 3 8 3 8 8 7 11 11 10 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">111.5648 120.7617 116.8859 122.258 108.254 102.22 111.9089 111.3668 111.2497 111.4787 108.9315 108.9539 109.0704 108.9164 109.8097 111.1232 120.8919 122.441 116.604 111.8287 108.6588 109.1749 109.2136 110.8131 107.0102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">16 16 16 10 10 10 13 13 13 8 8 13 13 5 5 5 7 7 7 12 12 12 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">7 9 12 5 9 12 5 9 12 6 11 6 11 1 2 3 1 2 3 1 2 3 4 14 15 4 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-72.996 169.3604 49.9601 127.9788 -120.4061 4.6236 -55.476 56.1391 -178.8312 -5.0398 177.7795 178.6042 1.4234 -63.6246 177.0746 56.5065 -179.0207 61.6784 -58.8897 56.0777 -63.2232 176.2087 141.1309 20.8283 -96.8107 -41.7357 -162.0383 80.3226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">78</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3722 LenP2D= 11615.</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= 152 RedAO= T EigKep= 4.10D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 11 out of a maximum of 78</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="42">0.00140 0.00428 0.00647 0.00985 0.01083 0.01625 0.03920 0.05861 0.06023 0.06799 0.07108 0.08168 0.08786 0.08968 0.14364 0.15737 0.16186 0.16300 0.17596 0.19274 0.20355 0.21859 0.23488 0.23871 0.25060 0.25620 0.27004 0.28935 0.29572 0.30069 0.30508 0.31670 0.32089 0.32498 0.35179 0.36049 0.37092 0.43563 0.43947 0.45837 0.50834 0.94765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.93646891D-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">0.00298141 0.00000692 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000616 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="68">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="68">3.48949 3.52153 3.51961 3.56908 2.74476 1.87114 2.39607 2.74955 2.60768 1.94001 2.93486 2.09395 2.88680 2.07914 2.07734 1.90469 2.11332 2.07867 2.08892 1.95826 1.84596 1.96278 1.94763 1.86395 1.88546 1.90076 1.91294 1.92001 1.90157 1.89803 1.93013 2.16306 2.05747 2.06263 2.00968 1.85429 1.85917 1.90938 1.90984 1.91957 -1.39708 2.75884 0.70474 1.96627 -2.24876 -0.19190 -1.10254 0.96561 3.02247 0.01673 -3.13248 3.08512 -0.06409 -1.05170 -3.13200 1.06385 3.09741 1.01711 -1.07023 1.05352 -1.02678 -3.11411 -3.05219 1.14478 -0.95932 0.09655 -1.98967 2.18942</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="68">-0.00002 -0.00007 -0.00012 0.00012 0.00003 -0.00005 -0.00014 0.00006 -0.00007 -0.00003 0.00011 0.00000 -0.00020 0.00000 0.00001 0.00006 0.00002 0.00000 -0.00002 -0.00011 0.00001 0.00001 0.00015 -0.00004 -0.00001 -0.00008 -0.00004 -0.00001 -0.00007 0.00015 0.00005 0.00013 -0.00006 -0.00007 -0.00015 0.00003 0.00005 0.00006 0.00001 0.00000 0.00002 -0.00011 -0.00010 -0.00002 0.00002 0.00006 -0.00003 0.00002 0.00006 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00008 0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="68">0.00032 0.00012 0.00003 -0.00049 -0.00004 -0.00001 -0.00005 -0.00008 0.00012 0.00000 -0.00021 -0.00002 0.00007 0.00001 0.00000 -0.00005 0.00009 -0.00012 0.00003 0.00008 -0.00018 0.00024 -0.00015 0.00014 -0.00015 0.00010 0.00007 -0.00013 0.00009 -0.00008 -0.00005 0.00001 0.00036 -0.00037 -0.00017 0.00017 0.00025 -0.00012 -0.00011 0.00000 -0.00105 -0.00080 -0.00064 0.00105 0.00078 0.00060 0.00088 0.00061 0.00043 -0.00021 -0.00007 -0.00004 0.00009 0.00035 0.00036 0.00033 0.00045 0.00046 0.00043 0.00046 0.00047 0.00043 -0.00038 -0.00040 -0.00025 -0.00051 -0.00052 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="68">0.00080 0.00016 -0.00010 -0.00033 0.00002 -0.00007 -0.00025 -0.00005 0.00005 -0.00005 0.00036 0.00010 -0.00014 -0.00002 0.00008 0.00058 0.00024 -0.00004 -0.00013 -0.00094 0.00040 -0.00020 0.00082 -0.00025 0.00023 -0.00050 -0.00032 0.00002 -0.00013 0.00056 0.00037 0.00023 0.00002 -0.00025 -0.00024 0.00024 0.00011 -0.00003 -0.00011 0.00005 -0.00560 -0.00632 -0.00673 0.00385 0.00428 0.00486 0.00274 0.00318 0.00375 0.00036 0.00013 0.00147 0.00124 0.00039 0.00066 0.00025 0.00080 0.00107 0.00066 0.00050 0.00076 0.00036 -0.00335 -0.00348 -0.00346 -0.00313 -0.00327 -0.00324</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="68">0.00112 0.00028 -0.00007 -0.00082 -0.00002 -0.00008 -0.00030 -0.00012 0.00017 -0.00005 0.00015 0.00008 -0.00006 -0.00001 0.00007 0.00052 0.00033 -0.00016 -0.00009 -0.00085 0.00021 0.00004 0.00068 -0.00010 0.00008 -0.00041 -0.00024 -0.00010 -0.00004 0.00047 0.00032 0.00024 0.00038 -0.00062 -0.00041 0.00041 0.00036 -0.00015 -0.00022 0.00005 -0.00665 -0.00712 -0.00737 0.00490 0.00506 0.00546 0.00363 0.00379 0.00419 0.00015 0.00006 0.00143 0.00133 0.00075 0.00102 0.00058 0.00126 0.00153 0.00109 0.00095 0.00123 0.00079 -0.00374 -0.00388 -0.00371 -0.00364 -0.00379 -0.00362</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="68">3.49061 3.52181 3.51954 3.56826 2.74474 1.87106 2.39578 2.74943 2.60785 1.93996 2.93501 2.09403 2.88673 2.07913 2.07741 1.90521 2.11365 2.07851 2.08883 1.95740 1.84618 1.96282 1.94831 1.86385 1.88554 1.90035 1.91269 1.91991 1.90153 1.89850 1.93045 2.16330 2.05785 2.06201 2.00927 1.85470 1.85953 1.90923 1.90963 1.91962 -1.40373 2.75172 0.69738 1.97116 -2.24370 -0.18645 -1.09891 0.96940 3.02666 0.01688 -3.13242 3.08654 -0.06276 -1.05095 -3.13098 1.06443 3.09866 1.01864 -1.06914 1.05448 -1.02555 -3.11332 -3.05593 1.14090 -0.96303 0.09291 -1.99345 2.18581</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">0.000199 0.000067 0.009867 0.002982</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">-1.588639e-06</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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 5 6 7 7 7 8 8 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">9 9 9 11 8 16 10 8 10 13 9 12 11 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8466 1.8635 1.8625 1.8887 1.4525 0.9902 1.2679 1.455 1.3799 1.0266 1.5531 1.1081 1.5276 1.1002 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">8 8 8 10 5 5 5 7 7 9 1 1 1 2 2 3 6 6 7 4 4 4 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 10 13 13 7 9 12 9 12 12 2 3 8 3 8 8 7 11 11 10 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">109.1305 121.0841 119.0991 119.6861 112.1998 105.766 112.459 111.5912 106.7965 108.0291 108.9054 109.6032 110.0087 108.9518 108.7489 110.5883 123.9342 117.8843 118.1801 115.1463 106.243 106.5227 109.3995 109.426 109.9832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">16 16 16 10 10 10 13 13 13 8 8 13 13 5 5 5 7 7 7 12 12 12 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">7 9 12 5 9 12 5 9 12 6 11 6 11 1 2 3 1 2 3 1 2 3 4 14 15 4 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">-80.0467 158.0697 40.3789 112.6587 -128.8445 -10.9953 -63.1711 55.3257 173.1749 0.9585 -179.4778 176.7641 -3.6722 -60.2578 -179.4502 60.9541 177.4684 58.2759 -61.3197 60.3625 -58.83 -178.4256 -174.8777 65.5909 -54.9647 5.5319 -113.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.160176"
                                 y3="-0.304196"
                                 z3="1.033276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.035715"
                                 y3="1.55546"
                                 z3="1.446509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.124123"
                                 y3="1.18628"
                                 z3="-1.164778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.630386"
                                 y3="1.810445"
                                 z3="-1.236674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.347782"
                                 y3="-1.567895"
                                 z3="-0.873324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.885539"
                                 y3="-1.039185"
                                 z3="1.14626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.554871"
                                 y3="-0.245853"
                                 z3="-0.525772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.679145"
                                 y3="-0.761088"
                                 z3="0.08577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7076"
                                 y3="0.378001"
                                 z3="0.331806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.79189"
                                 y3="-0.399244"
                                 z3="0.116587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.995175"
                                 y3="0.212812"
                                 z3="-0.572662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.459244"
                                 y3="-1.328616"
                                 z3="1.031348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.455604"
                                 y3="0.27065"
                                 z3="-1.404249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.82744"
                                 y3="0.313624"
                                 z3="0.162733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.360512"
                                 y3="-0.446671"
                                 z3="-1.388521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.886934"
                                 y3="-2.428122"
                                 z3="-1.007208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H5Cl4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.8603</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.853492 0.000000 2.850678 2.853024 0.000000 6.569246 4.550251 4.795843 0.000000 2.918361 3.903121 2.876305 5.231733 0.000000 5.100217 3.918681 5.135268 3.788610 3.848716 0.000000 4.029343 3.108792 3.104246 3.006910 2.342792 2.279417 0.000000 2.694816 2.710193 2.728383 4.394842 1.420519 2.789190 1.470458 0.000000 1.751408 1.755107 1.751162 4.830129 2.316963 3.947455 2.498681 1.554277 0.000000 5.037093 3.685771 4.414855 2.723438 3.493309 1.215945 1.402273 2.497578 3.591220 0.000000 6.382373 4.704023 5.244564 1.768167 4.703466 2.398642 2.483477 3.857803 4.791810 1.515774 0.000000 2.888680 2.970281 3.730884 4.954134 2.115308 2.365372 2.150681 1.124528 2.227172 2.601562 4.108754 0.000000 4.398391 3.464331 2.747857 2.669968 2.629511 3.203978 1.023890 2.138293 2.775763 2.132454 2.672883 3.053970 0.000000 7.068686 5.180783 6.159944 2.373131 5.603254 2.562888 3.390687 4.633599 5.537996 2.157261 1.115183 4.671949 3.718408 0.000000 6.957354 5.601137 5.726937 2.377123 4.867299 2.991945 2.942157 4.311754 5.415290 2.174437 1.110862 4.606965 2.992204 1.789542 0.000000 3.720520 4.681003 3.823528 5.512680 0.985036 3.775338 2.659489 2.004190 3.215708 3.543354 4.715308 2.355322 3.040299 5.577746 4.702377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0016752 0.3825528 0.3584122</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dictRef="g:totaloccup"
                             rows="152">0.74385 1.22399 0.97461 1.01077 1.09270 0.89528 1.78808 1.80025 1.79992 0.22831 0.22700 0.22703 0.73991 0.89777 0.89403 0.58605 0.83397 0.82106 0.74385 1.22399 0.97468 1.01062 1.09249 0.89637 1.80030 1.79341 1.79451 0.22698 0.22779 0.22764 0.89828 0.80829 0.82295 0.83806 0.71469 0.71312 0.74385 1.22399 0.97453 1.01094 1.09141 0.89628 1.80176 1.79884 1.78771 0.22688 0.22714 0.22828 0.91687 0.88022 0.73522 0.89299 0.81336 0.54684 0.74382 1.22405 0.97374 1.01209 1.08464 0.91997 1.80213 1.78583 1.80065 0.22739 0.22849 0.22739 0.91497 0.71106 0.89795 0.94985 0.58006 0.90070 1.13229 0.85950 0.94388 0.89255 1.21659 1.05605 1.19478 0.43076 0.24927 0.40354 1.13244 0.85924 0.97273 0.83722 1.30845 1.04656 1.05653 0.43846 0.32257 0.24019 1.15918 0.83115 0.82512 0.69743 0.94648 1.13864 1.02650 0.07782 0.40678 0.23882 1.17448 0.81418 0.74793 0.49339 0.79169 0.83645 0.88680 0.04686 0.09278 0.14980 1.17450 0.81367 0.70921 0.95369 0.86110 0.86841 0.81449 0.21015 0.21433 0.20912 1.17451 0.81418 0.79841 0.19038 0.87943 0.78942 0.83540 0.02534 0.11116 0.05886 1.17428 0.81409 0.72480 0.84678 0.93509 0.78741 0.94784 0.18919 0.07108 0.25249 0.49526 0.19540 0.48192 0.18091 0.49784 0.20140 0.50163 0.21478 0.48250 0.14918</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8691 -1.7893 -1.9816</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2591</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0109 -89.7097 -93.2557</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3283 5.0928 3.8031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0188 2.2824 -1.2636 0.3283 5.0928 3.8031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.7017 -117.0616 -0.4201 -13.7163 -34.7387 -1.1662 -19.9962 -30.8169 -4.2050 -14.7857</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2473.9739 -741.7237 -650.9704 77.5256 -177.1314 50.8037 80.5757 -198.1228 62.6011 -595.9190 -550.5884 -231.1721 38.6844 -71.0897 21.3683</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.253653"
                                 y3="-0.451948"
                                 z3="1.087705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.00579"
                                 y3="1.461894"
                                 z3="1.717506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.201265"
                                 y3="1.399749"
                                 z3="-1.068707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.713466"
                                 y3="1.338626"
                                 z3="-1.998477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.334256"
                                 y3="-1.540351"
                                 z3="-0.996361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.917006"
                                 y3="-1.331546"
                                 z3="0.964086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.53762"
                                 y3="-0.109508"
                                 z3="-0.474416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.692786"
                                 y3="-0.714911"
                                 z3="0.01201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.741576"
                                 y3="0.360338"
                                 z3="0.406829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.764189"
                                 y3="-0.476355"
                                 z3="0.040513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.01441"
                                 y3="0.193072"
                                 z3="-0.527343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.429332"
                                 y3="-1.287841"
                                 z3="0.92314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.492413"
                                 y3="0.553689"
                                 z3="-1.25675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.484468"
                                 y3="0.810654"
                                 z3="0.252498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.718263"
                                 y3="-0.578373"
                                 z3="-0.870681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.882481"
                                 y3="-2.420785"
                                 z3="-1.030451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H5Cl4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.8603</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.018663 0.000000 3.030910 3.032491 0.000000 6.952495 5.258954 5.002278 0.000000 3.035134 4.060350 3.066125 5.067228 0.000000 5.246398 4.112626 5.343442 4.067057 3.802323 0.000000 4.114758 3.107401 3.183164 3.025585 2.413226 2.337813 0.000000 2.790037 2.783014 2.813404 4.456639 1.452462 2.845647 1.454999 0.000000 1.846558 1.863513 1.862497 5.156544 2.397388 4.069181 2.488390 1.553062 0.000000 5.126006 3.773844 4.524926 2.890115 3.436212 1.267948 1.379927 2.468693 3.622793 0.000000 6.504848 4.776114 5.380744 1.888676 4.704852 2.398565 2.495765 3.854691 4.849748 1.527628 0.000000 2.950014 2.919651 3.785543 5.031039 2.137086 2.347102 2.068000 1.108068 2.169114 2.499814 4.019498 0.000000 4.532194 3.451906 2.829678 2.469689 2.790972 3.242791 1.026607 2.150301 2.792058 2.088372 2.650009 2.998794 0.000000 6.906085 4.767891 5.866871 2.437229 5.505177 2.748148 3.171595 4.453609 5.247679 2.158863 1.100233 4.491244 3.360990 0.000000 7.242850 5.760042 6.244437 2.440579 5.144818 2.679210 3.239344 4.500572 5.685337 2.158493 1.099280 4.574241 3.440454 1.801551 0.000000 3.739700 4.758326 4.041922 5.291605 0.990165 3.605794 2.769091 2.008162 3.246300 3.454364 4.719229 2.303351 3.284667 5.581971 4.958514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9239646 0.3524976 0.3298867</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= 147 147 147 147 147 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3708 LenP2D= 11480.</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= 152 RedAO= T EigKep= 4.66D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 147 148 148 148 148 MxSgAt= 16 MxSgA2= 16.</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">-2199.85065942836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2199.13162990562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.719029522745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2199.91760709861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.785977192991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2199.96007109416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042463995553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.04572951625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085658422094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05781780974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012088293489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05956863514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001750825400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05982837896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259743813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05983546590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007086945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05983834341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002877507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000676965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168426239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000484205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001927598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000737327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002531222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000735788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000741266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000741351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000741358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06000741357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2200.06000741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.194291844037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.391310027516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.909716233029e+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=69491436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89718 IEndB=       89718 NGot=   939524096 MDV=   871823373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823373 LenY=   871799828</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=  11628 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">-7.35343114e-01 -7.03979309e-01 -7.79633911e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 17 17 17 8 8 7 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042302870 -0.023940203 0.022217241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024824747 0.031734179 0.033660184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009523922 0.023196580 -0.048832232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535943 0.040832224 -0.020588769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013675192 -0.018577216 -0.014269393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012796021 -0.036064814 0.060253149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004412830 -0.001557347 0.012244952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011755617 0.002093518 -0.006253645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021969614 -0.023275778 0.004228262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020844827 0.024010939 -0.049527410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023958830 -0.031910885 0.013935413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774178 0.013285604 -0.007403263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365609 0.002057925 0.001070097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009616347 -0.001974942 -0.004020447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458700 0.002285361 0.002459649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100353 -0.002195145 0.000826211</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060253149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022180578</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">-2200.09001166807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09011093220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099264128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09010812499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002807211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09011250790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004382915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023565882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123150918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023459512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001063704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023598289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001387776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023601266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023605163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023605319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023605332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023605330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09023605329</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">-2200.09023605</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">2.193381566083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.314683668289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.871829688199e+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=69491436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89718 IEndB=       89718 NGot=   939524096 MDV=   871823373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823373 LenY=   871799828</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.734750 -100.734736 -100.733321 -100.720606 -18.803091 -18.774465 -14.064966 -10.092699 -10.045275 -10.044710 -9.989147 -9.213470 -9.213388 -9.212026 -9.199210 -7.040123 -7.039990 -7.038879 -7.025304 -7.025141 -7.024981 -7.024969 -7.024719 -7.023712 -7.023272 -7.011721 -7.010725 -0.997975 -0.979078 -0.887214 -0.862233 -0.799370 -0.776057 -0.774645 -0.705153 -0.665441 -0.579815 -0.574827 -0.531352 -0.488235 -0.466144 -0.459612 -0.445562 -0.425275 -0.420237 -0.398709 -0.377454 -0.369677 -0.333829 -0.317810 -0.314029 -0.303599 -0.296490 -0.291949 -0.289908 -0.284596 -0.279009 -0.275273 -0.254413 -0.242358 -0.100463 -0.071713 -0.057523 -0.056496 -0.046535 0.026117 0.062286 0.082521 0.101002 0.106922 0.127458 0.129778 0.159818 0.170866 0.201617 0.237109 0.250136 0.273887 0.281045 0.298489 0.317680 0.320735 0.325959 0.353697 0.375945 0.402309 0.435523 0.460838 0.490896 0.531288 0.542093 0.563861 0.578158 0.594845 0.596650 0.612293 0.642228 0.663511 0.673951 0.684923 0.699239 0.707458 0.715041 0.722970 0.735459 0.777131 0.782957 0.793684 0.821771 0.837247 0.861578 0.880478 0.900565 0.919701 0.958212 0.979649 1.006715 1.054392 1.063263 1.123864 1.147690 1.199783 1.390139 1.620077 1.634423 5.838767 5.844157 5.857522 5.866746 5.871704 5.880178 5.886099 5.888343 5.889803 5.890487 5.896413 5.910153 8.547142 8.657228 8.710686 8.725608 22.344294 22.393239 22.509314 22.542445 31.445506 41.462690 41.505034 217.418699 217.534685 217.593490 217.612366</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016909 137.016925 137.016894 137.017095 29.117621 29.117685 22.044411 15.961143 15.958149 15.960828 15.956214 21.398251 21.398343 21.398290 21.398419 20.478350 20.478518 20.478055 20.497675 20.498034 20.479917 20.498204 20.498672 20.498015 20.498685 20.496860 20.498440 2.323796 2.567000 2.243565 2.324887 2.501702 3.136377 3.159170 2.220439 2.116662 1.965056 1.788205 1.914045 1.597345 1.775318 1.328949 1.496099 2.176703 2.050734 1.873586 2.296919 1.667874 2.193206 2.261695 2.342351 2.320929 2.357617 2.440308 2.520782 2.291062 2.445392 2.520652 2.362471 2.433284 3.039614 2.358088 2.611231 2.569866 2.575705 1.568967 1.604622 1.466428 1.892031 1.975234 1.881562 1.712444 1.520729 2.154837 2.091366 1.268424 1.453751 1.621833 1.743840 1.988873 1.796091 2.201995 1.794090 2.711535 2.306511 1.945740 2.532657 3.142828 2.820279 2.534408 3.033637 3.054164 2.879687 3.136206 2.882883 2.608384 2.979931 2.894637 3.199182 2.931570 2.950954 3.074182 2.998999 3.172192 3.108282 2.940431 2.863699 2.862503 3.042603 2.877520 3.096664 2.979625 3.270866 3.230946 3.700685 3.558274 3.107974 2.702278 3.058556 2.894164 3.165012 2.799820 3.843199 5.066901 4.941538 16.521666 16.523518 16.543144 16.528199 16.519603 16.521381 16.559619 16.562932 16.533792 16.554706 16.536713 16.522060 34.747884 34.775555 34.797399 34.809269 57.407278 57.406940 57.380872 57.384386 80.075237 105.850754 105.846418 561.635516 561.749910 561.825923 561.847164</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.193381566083D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT838.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 17:41:37 2018</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl Cl O O N C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.215427 0.191996 0.202881 0.015209 -0.379214 -0.214406 -0.347920 -0.034350 -0.828662 0.322901 -0.743055 0.309345 0.337175 0.300768 0.283587 0.368316</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="55">-18.77447 -14.06497 -10.09270 -10.04528 -10.04471 -9.98915 -9.21347 -9.21339 -9.21203 -9.19921 -7.04012 -7.03999 -7.03888 -7.02530 -7.02514 -7.02498 -7.02497 -7.02472 -7.02371 -7.02327 -7.01172 -7.01073 -0.99797 -0.97908 -0.88721 -0.86223 -0.79937 -0.77606 -0.77465 -0.70515 -0.66544 -0.57981 -0.57483 -0.53135 -0.48823 -0.46614 -0.45961 -0.44556 -0.42527 -0.42024 -0.39871 -0.37745 -0.36968 -0.33383 -0.31781 -0.31403 -0.30360 -0.29649 -0.29195 -0.28991 -0.28460 -0.27901 -0.27527 -0.25441 -0.24236</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10046 -0.07171 -0.05752 -0.05650 -0.04653 0.02612 0.06229 0.08252 0.10100 0.10692 0.12746 0.12978 0.15982 0.17087 0.20162 0.23711 0.25014 0.27389 0.28105 0.29849 0.31768 0.32073 0.32596 0.35370 0.37595 0.40231 0.43552 0.46084 0.49090 0.53129 0.54209 0.56386 0.57816 0.59484 0.59665 0.61229 0.64223 0.66351 0.67395 0.68492 0.69924 0.70746 0.71504 0.72297 0.73546 0.77713 0.78296 0.79368 0.82177 0.83725 0.86158 0.88048 0.90056 0.91970 0.95821 0.97965 1.00671 1.05439 1.06326 1.12386 1.14769 1.19978 1.39014 1.62008 1.63442 5.83877 5.84416 5.85752 5.86675 5.87170 5.88018 5.88610 5.88834 5.88980 5.89049 5.89641 5.91015 8.54714 8.65723 8.71069 8.72561 22.34429 22.39324 22.50931 22.54245 31.44551 41.46269 41.50503 217.41870 217.53469 217.59349 217.61237</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-100.73475 -100.73474 -100.73332 -100.72061 -18.80309 -18.77447 -14.06497 -10.09270 -10.04528 -10.04471 -9.98915 -9.21347 -9.21339 -9.21203 -9.19921 -7.04012 -7.03999 -7.03888 -7.02530 -7.02514 -7.02498 -7.02497 -7.02472 -7.02371 -7.02327 -7.01172 -7.01073 -0.99797 -0.97908 -0.88721 -0.86223 -0.79937 -0.77606 -0.77465 -0.70515 -0.66544 -0.57981 -0.57483 -0.53135 -0.48823 -0.46614 -0.45961 -0.44556 -0.42527 -0.42024 -0.39871 -0.37745 -0.36968 -0.33383 -0.31781 -0.31403 -0.30360 -0.29649 -0.29195 -0.28991 -0.28460 -0.27901 -0.27527 -0.25441 -0.24236 -0.10046 -0.07171 -0.05752 -0.05650 -0.04653 0.02612 0.06229 0.08252 0.10100 0.10692 0.12746 0.12978 0.15982 0.17087 0.20162 0.23711 0.25014 0.27389 0.28105 0.29849 0.31768 0.32073 0.32596 0.35370 0.37595 0.40231 0.43552 0.46084 0.49090 0.53129 0.54209 0.56386 0.57816 0.59484 0.59665 0.61229 0.64223 0.66351 0.67395 0.68492 0.69924 0.70746 0.71504 0.72297 0.73546 0.77713 0.78296 0.79368 0.82177 0.83725 0.86158 0.88048 0.90056 0.91970 0.95821 0.97965 1.00671 1.05439 1.06326 1.12386 1.14769 1.19978 1.39014 1.62008 1.63442 5.83877 5.84416 5.85752 5.86675 5.87170 5.88018 5.88610 5.88834 5.88980 5.89049 5.89641 5.91015 8.54714 8.65723 8.71069 8.72561 22.34429 22.39324 22.50931 22.54245 31.44551 41.46269 41.50503 217.41870 217.53469 217.59349 217.61237</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">-0.00005 -0.00004 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00129 -0.11683 -0.00005 0.00000 0.00000 -0.00128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00000 0.00000 0.00118 0.00125 0.00576 0.01430 0.00354 -0.01524 -0.02425 -0.00696 -0.00638 0.00912 -0.00671 0.00235 0.00198 0.00663 0.00101 -0.00398 0.00563 -0.00288 -0.00129 -0.00023 -0.00072 -0.00046 0.00015 0.00020 -0.00045 0.00039 0.00071 -0.00018 -0.00025 -0.00004 -0.00019 0.00028 -0.00009 -0.00493 -0.00299 -0.00097 -0.00285 0.00722 -0.00078 0.00008 0.00064 -0.00298 -0.00149 -0.00059 -0.00153 -0.00064 0.00053 0.00115 -0.00057 -0.00116 -0.00222 0.00040 -0.00723 0.00237 -0.00609 -0.00493 -0.00453 -0.00229 0.00257 -0.00643 0.00026 -0.00363 -0.00874 -0.00681 -0.00631 -0.00135 -0.00635 -0.00101 -0.00068 -0.00043 -0.00771 0.00197 0.00440 0.00274 -0.00236 -0.00127 0.00194 0.00285 0.00161 0.00074 0.00313 0.00301 0.00014 -0.00737 -0.00028 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                           <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   N  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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74388 1.22396 0.97499 1.01083 1.09803 0.90552 1.78778 1.79865 1.80008 0.22863 0.22748 0.22732 0.73165 0.87299 0.89217 0.63640 0.83644 0.86314 0.74387 1.22396 0.97493 1.01104 1.09592 0.90590 1.79957 1.79531 1.79164 0.22745 0.22797 0.22838 0.88417 0.82804 0.78021 0.86157 0.79706 0.71050 0.74387 1.22396 0.97493 1.01107 1.09547 0.90933 1.80155 1.79630 1.78866 0.22722 0.22776 0.22860 0.91009 0.84228 0.74205 0.91461 0.80677 0.63995 0.74384 1.22402 0.97423 1.01184 1.08571 0.92611 1.80171 1.79536 1.79010 0.22767 0.22828 0.22867 0.90611 0.82514 0.75844 0.96871 0.83318 0.72803 1.13236 0.85943 0.94938 0.90483 1.22066 1.03528 1.18417 0.43739 0.24450 0.41108 1.13255 0.85916 0.97616 0.86392 1.29285 1.03782 1.03846 0.45087 0.30868 0.29465 1.15916 0.83113 0.82850 0.68173 0.95001 1.09528 1.07506 0.07041 0.33378 0.30195 1.17445 0.81418 0.74536 0.49829 0.80012 0.84520 0.88210 0.04819 0.08416 0.12850 1.17487 0.81363 0.71664 0.96883 0.81174 0.80874 0.75713 0.18007 0.18103 0.19762 1.17456 0.81421 0.79873 0.20355 0.87972 0.79834 0.80226 0.03838 0.08632 0.08513 1.17444 0.81404 0.73361 0.83222 0.92895 0.87251 0.80461 0.18521 0.17939 0.13856 0.50099 0.19392 0.47598 0.17584 0.50289 0.19407 0.50339 0.19794 0.48187 0.14720</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl Cl O O N C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.140057 0.112500 0.115532 -0.057165 -0.379099 -0.255112 -0.327004 -0.020550 -0.610308 0.318788 -0.663558 0.305093 0.348179 0.303042 0.298678 0.370927</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">-6.67229925e-01 -3.63921048e-01 -2.98313864e-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">-1.6959 -0.9250 -0.7582</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0753</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4765 -89.8299 -96.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3742 2.1259 4.0583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3570 3.2897 -2.9327 -2.3742 2.1259 4.0583</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.7021 -94.3273 23.8135 -14.7169 -24.6644 12.4893 -16.4891 -22.9353 -1.0745 -17.8841</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2585.9197 -693.4715 -884.8604 13.4539 -299.1169 -8.5127 99.5523 -321.0927 73.6548 -593.5030 -626.4284 -256.7929 48.6282 -104.7023 6.0937</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">-2200.0902361</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.848E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.013E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2653862,2.4457778,-2.1803915,-1.7651555,1.5805409,3.0172776</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H5Cl4N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6672299 -0.363921 -0.2983139</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.25365258"
                        y3="-0.45194842"
                        z3="1.08770514">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013200 0.000011065 -0.000004959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000092122 -0.000031770 -0.000023528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007313 -0.000051416 0.000123262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000080306 0.000080324 -0.000082333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000180495 -0.000045501 -0.000105394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000058242 0.000183329 -0.000036564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000141465 -0.000009592 -0.000096167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000157134 0.000104139 0.000107394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001781 0.000103440 0.000023152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007284 -0.000147384 -0.000144160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000070736 -0.000113232 0.000283527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000084313 -0.000045929 -0.000055186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015468 -0.000031138 0.000008402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020906 -0.000000387 -0.000013294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008582 -0.000006527 -0.000034504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000107020 0.000000578 0.000050352</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.00579009"
                        y3="1.46189372"
                        z3="1.71750641"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.20126465"
                        y3="1.39974876"
                        z3="-1.06870657"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.71346604"
                        y3="1.3386264"
                        z3="-1.99847707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.33425584"
                        y3="-1.54035106"
                        z3="-0.99636132"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.9170063"
                        y3="-1.33154646"
                        z3="0.96408607"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.53762047"
                        y3="-0.10950842"
                        z3="-0.47441554"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69278633"
                        y3="-0.71491084"
                        z3="0.0120096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74157577"
                        y3="0.360338"
                        z3="0.40682885"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.76418857"
                        y3="-0.47635532"
                        z3="0.04051309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01441016"
                        y3="0.1930717"
                        z3="-0.5273429"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.42933188"
                        y3="-1.28784052"
                        z3="0.92314017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.49241319"
                        y3="0.55368853"
                        z3="-1.2567504"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.48446826"
                        y3="0.81065355"
                        z3="0.25249769"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.71826337"
                        y3="-0.57837281"
                        z3="-0.87068097"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88248121"
                        y3="-2.42078481"
                        z3="-1.03045127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.8603</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H5Cl4NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.25365"
                        y3="-0.45195"
                        z3="1.08771"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.00579"
                        y3="1.46189"
                        z3="1.71751"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.20127"
                        y3="1.39975"
                        z3="-1.06871"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.71347"
                        y3="1.33863"
                        z3="-1.99848"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.33426"
                        y3="-1.54035"
                        z3="-0.99636"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.91701"
                        y3="-1.33155"
                        z3="0.96409"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.53762"
                        y3="-0.10951"
                        z3="-0.47442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69279"
                        y3="-0.71491"
                        z3="0.01201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74158"
                        y3="0.36034"
                        z3="0.40683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.76419"
                        y3="-0.47636"
                        z3="0.04051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01441"
                        y3="0.19307"
                        z3="-0.52734"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.42933"
                        y3="-1.28784"
                        z3="0.92314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.49241"
                        y3="0.55369"
                        z3="-1.25675"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.48447"
                        y3="0.81065"
                        z3="0.2525"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.71826"
                        y3="-0.57837"
                        z3="-0.87068"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88248"
                        y3="-2.42079"
                        z3="-1.03045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
               </bondArray>
               <formula concise="C4H5Cl4NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.8603</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/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/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-28349.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=000237755-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 35 35 16 16 14 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 3 0 0 2 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.000371 0.000117 0.055980 0.024664</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">-1.342281e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1049.3821663078</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.253653"
                                 y3="-0.451948"
                                 z3="1.087705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.00579"
                                 y3="1.461894"
                                 z3="1.717506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.201265"
                                 y3="1.399749"
                                 z3="-1.068707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.713466"
                                 y3="1.338626"
                                 z3="-1.998477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.334256"
                                 y3="-1.540351"
                                 z3="-0.996361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.917006"
                                 y3="-1.331546"
                                 z3="0.964086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.53762"
                                 y3="-0.109508"
                                 z3="-0.474416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.692786"
                                 y3="-0.714911"
                                 z3="0.01201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.741576"
                                 y3="0.360338"
                                 z3="0.406829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.764189"
                                 y3="-0.476355"
                                 z3="0.040513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.01441"
                                 y3="0.193072"
                                 z3="-0.527343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.429332"
                                 y3="-1.287841"
                                 z3="0.92314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.492413"
                                 y3="0.553689"
                                 z3="-1.25675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.484468"
                                 y3="0.810654"
                                 z3="0.252498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.718263"
                                 y3="-0.578373"
                                 z3="-0.870681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.882481"
                                 y3="-2.420785"
                                 z3="-1.030451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H5Cl4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.8603</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.018663 0.000000 3.030910 3.032492 0.000000 6.952495 5.258953 5.002278 0.000000 3.035134 4.060350 3.066126 5.067228 0.000000 5.246398 4.112625 5.343442 4.067056 3.802323 0.000000 4.114759 3.107401 3.183163 3.025584 2.413226 2.337813 0.000000 2.790037 2.783014 2.813405 4.456638 1.452462 2.845646 1.454999 0.000000 1.846558 1.863513 1.862497 5.156544 2.397388 4.069180 2.488390 1.553062 0.000000 5.126007 3.773844 4.524927 2.890115 3.436213 1.267948 1.379928 2.468693 3.622793 0.000000 6.504848 4.776114 5.380744 1.888676 4.704852 2.398565 2.495765 3.854690 4.849748 1.527627 0.000000 2.950015 2.919651 3.785544 5.031039 2.137085 2.347102 2.068001 1.108068 2.169114 2.499815 4.019498 0.000000 4.532194 3.451905 2.829678 2.469689 2.790972 3.242790 1.026606 2.150301 2.792058 2.088372 2.650009 2.998794 0.000000 6.906085 4.767890 5.866871 2.437229 5.505177 2.748148 3.171595 4.453609 5.247679 2.158863 1.100234 4.491244 3.360990 0.000000 7.242850 5.760042 6.244437 2.440579 5.144817 2.679210 3.239344 4.500571 5.685337 2.158492 1.099280 4.574241 3.440454 1.801551 0.000000 3.739701 4.758326 4.041922 5.291605 0.990165 3.605794 2.769091 2.008162 3.246300 3.454364 4.719229 2.303351 3.284667 5.581971 4.958513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H5Cl4NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.21514"
                                 y3="-0.549625"
                                 z3="-0.231155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.174572"
                                 y3="-0.089818"
                                 z3="1.945307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.453064"
                                 y3="1.915096"
                                 z3="-0.312738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.498364"
                                 y3="1.249591"
                                 z3="-0.061242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.805852"
                                 y3="-0.507932"
                                 z3="-2.076591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.687649"
                                 y3="-2.38893"
                                 z3="0.091808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.885653"
                                 y3="-0.243363"
                                 z3="-0.375864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.46473"
                                 y3="-0.693684"
                                 z3="-0.677027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.526394"
                                 y3="0.106464"
                                 z3="0.125864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.872385"
                                 y3="-1.139368"
                                 z3="-0.018463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.270075"
                                 y3="-0.595425"
                                 z3="0.271768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.525779"
                                 y3="-1.754766"
                                 z3="-0.36367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.118939"
                                 y3="0.749356"
                                 z3="-0.494209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.508076"
                                 y3="-0.74799"
                                 z3="1.335062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.004154"
                                 y3="-1.119677"
                                 z3="-0.356489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.412347"
                                 y3="-1.245547"
                                 z3="-2.607162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H5Cl4NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.8603</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9239647 0.3524976 0.3298867</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3708 LenP2D= 11480.</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= 152 RedAO= T EigKep= 4.66D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 148 148 148 148 148 MxSgAt= 16 MxSgA2= 16.</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">-2199.86903763847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2198.85176245332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.017275185147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2199.67529724967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.823534796341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.06986603824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394568788575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.05032531908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019540719164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.08279098143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032465662358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.08989456190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007103580469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09018757343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293011530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09022220186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034628431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09022832191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006120048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028875407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060432158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028905539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028902871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028914706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028915487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028915698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028915703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028915705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2200.09028915707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2200.09028916</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">2.193381444492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.314683282346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.871829382389e+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=69491680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89962 IEndB=       89962 NGot=   939524096 MDV=   871823129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823129 LenY=   871799584</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=  11628 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523780 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=69406841.</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= 11628 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 1.08D-14 1.96D-09 XBig12= 1.76D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 1.08D-14 1.96D-09 XBig12= 8.03D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 1.08D-14 1.96D-09 XBig12= 6.11D-01 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 1.08D-14 1.96D-09 XBig12= 1.37D-03 4.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 1.08D-14 1.96D-09 XBig12= 5.09D-07 8.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.08D-14 1.96D-09 XBig12= 4.31D-11 7.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.08D-14 1.96D-09 XBig12= 6.43D-15 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 247 with 51 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 94.16 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">106.344 -4.579 99.832 -10.876 -6.042 76.299</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">154.499 -12.726 212.390 -27.335 -24.619 133.035</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">PT478.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 17:43:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.73477 -100.73474 -100.73332 -100.72061 -18.80309 -18.77446 -14.06497 -10.09270 -10.04527 -10.04471 -9.98915 -9.21348 -9.21339 -9.21203 -9.19921 -7.04014 -7.03999 -7.03888 -7.02531 -7.02516 -7.02499 -7.02498 -7.02473 -7.02371 -7.02327 -7.01172 -7.01073 -0.99797 -0.97907 -0.88722 -0.86224 -0.79937 -0.77606 -0.77465 -0.70515 -0.66544 -0.57981 -0.57483 -0.53135 -0.48824 -0.46614 -0.45961 -0.44556 -0.42528 -0.42024 -0.39871 -0.37745 -0.36967 -0.33383 -0.31782 -0.31403 -0.30361 -0.29649 -0.29195 -0.28992 -0.28460 -0.27901 -0.27528 -0.25441 -0.24235</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.10047 -0.07172 -0.05753 -0.05649 -0.04654 0.02613 0.06229 0.08252 0.10100 0.10692 0.12746 0.12979 0.15982 0.17088 0.20162 0.23710 0.25016 0.27390 0.28104 0.29849 0.31771 0.32077 0.32594 0.35371 0.37598 0.40232 0.43550 0.46085 0.49089 0.53129 0.54208 0.56385 0.57815 0.59483 0.59664 0.61229 0.64220 0.66347 0.67392 0.68488 0.69920 0.70744 0.71501 0.72295 0.73545 0.77712 0.78294 0.79367 0.82178 0.83722 0.86158 0.88045 0.90055 0.91972 0.95820 0.97967 1.00671 1.05439 1.06326 1.12386 1.14768 1.19978 1.39015 1.62007 1.63443 5.83876 5.84417 5.85749 5.86672 5.87168 5.88016 5.88610 5.88832 5.88982 5.89047 5.89640 5.91015 8.54713 8.65723 8.71068 8.72559 22.34430 22.39324 22.50932 22.54245 31.44550 41.46269 41.50504 217.41869 217.53468 217.59348 217.61236</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl Cl O O N C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">0.140047 0.112498 0.115471 -0.057168 -0.379163 -0.255146 -0.327042 -0.020419 -0.610232 0.318851 -0.663553 0.305031 0.348181 0.303048 0.298671 0.370925</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl Cl Cl O O N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.140047 0.112498 0.115471 -0.057168 -0.008238 -0.255146 0.021140 0.284612 -0.610232 0.318851 -0.061834</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">-7.06573162e-01 -2.43689274e-01 -3.28170710e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06344058e+02 -4.57938102e+00 9.98322857e+01 -1.08762627e+01 -6.04177355e+00 7.62991728e+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">-5.2244 -0.0030 -0.0026 -0.0017 5.9379 8.8073 24.4232 46.0283 48.2728</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">24.3943 45.9878 48.2667 79.1997 123.4351 166.1543 179.7813 197.1301 216.5565 250.5911 253.1154 293.7433 344.0542 375.5922 403.2958 471.4450 546.6979 572.4089 621.5053 693.9048 719.4576 744.1848 752.2834 908.2208 938.3320 994.5697 1004.5964 1110.8574 1156.4920 1220.4933 1232.7241 1260.6601 1331.1219 1380.3194 1417.0220 1487.2574 1605.1491 3026.6922 3069.7913 3150.8229 3485.2576 3580.1783</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">9.5693 12.8462 16.8419 3.0354 12.9562 8.3829 13.2192 2.2712 1.9103 14.9606 15.8352 12.0000 10.9750 14.2049 8.4578 4.4434 6.2652 3.2599 4.2496 6.3865 1.3445 7.5084 9.5656 1.7643 7.5313 4.0172 5.4466 5.9967 1.1179 1.1786 1.8665 1.1904 1.4376 1.3318 1.0887 1.9593 8.4649 1.0848 1.0569 1.1086 1.0777 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0034 0.0160 0.0231 0.0112 0.1163 0.1364 0.2517 0.0520 0.0528 0.5535 0.5977 0.6101 0.7654 1.1806 0.8105 0.5819 1.1033 0.6293 0.9671 1.8118 0.4100 2.4500 3.1895 0.8574 3.9069 2.3412 3.2386 4.3599 0.8809 1.0344 1.6711 1.1147 1.5008 1.4951 1.2880 2.5534 12.8499 5.8552 5.8684 6.4847 7.7132 8.0567</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.3150 2.2819 2.5877 13.4376 0.6886 1.6978 0.6158 60.3961 80.1515 3.2944 3.7182 7.5131 5.3568 0.5048 19.5743 23.9786 30.9557 3.3868 6.7761 135.4059 128.1977 201.1061 95.0334 10.6178 22.8641 111.6679 38.2731 44.9064 0.6427 27.2743 14.4858 19.5119 54.9422 9.0537 43.1323 379.5838 169.6286 16.2364 2.4594 0.3720 60.5713 26.2162</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">17 17 17 17 8 8 7 6 6 6 6 1 1 1 1 1</array>
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               <property>
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                        z3="-1.998477"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.334256"
                        y3="-1.540351"
                        z3="-0.996361"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.917006"
                        y3="-1.331546"
                        z3="0.964086"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.53762"
                        y3="-0.109508"
                        z3="-0.474416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.692786"
                        y3="-0.714911"
                        z3="0.01201"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.741576"
                        y3="0.360338"
                        z3="0.406829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.764189"
                        y3="-0.476355"
                        z3="0.040513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01441"
                        y3="0.193072"
                        z3="-0.527343"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.429332"
                        y3="-1.287841"
                        z3="0.92314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.492413"
                        y3="0.553689"
                        z3="-1.25675"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.484468"
                        y3="0.810654"
                        z3="0.252498"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.718263"
                        y3="-0.578373"
                        z3="-0.870681"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.882481"
                        y3="-2.420785"
                        z3="-1.030451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.8603</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5Cl4NO2/c5-1-2(10)9-3(11)4(6,7)8/h3,9,11H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,4,1,2,3,7,6,5/E:(6,7,8)/CRV:2.3,10.1/rA:16ClClClClOO1NCCC3CHHHHH/rB:;;;;;;s5s7;s1s2s3s8;s6s7;s4s10;s8;s7;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
