<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.88983"
                        y3="-0.91664"
                        z3="-1.83351"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.74559"
                        y3="0.6623"
                        z3="0.20129"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.6380"
                        y3="-1.93198"
                        z3="-3.33103"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.46332"
                        y3="-1.13738"
                        z3="-2.30411"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.16571"
                        y3="1.60928"
                        z3="-0.35844"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.8346"
                        y3="0.56268"
                        z3="1.63363"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.49659"
                        y3="2.69347"
                        z3="1.44053"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.99961"
                        y3="1.36423"
                        z3="2.44825"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.88934"
                        y3="-0.92514"
                        z3="0.03878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9570"
                        y3="0.16731"
                        z3="0.60373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.20078"
                        y3="-1.76094"
                        z3="-1.06192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5631"
                        y3="1.23332"
                        z3="-0.42388"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.20312"
                        y3="-0.33078"
                        z3="-0.48508"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4607"
                        y3="2.15544"
                        z3="0.07774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15664"
                        y3="-2.71966"
                        z3="-0.49607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46994"
                        y3="0.8294"
                        z3="0.51517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.78441"
                        y3="0.36446"
                        z3="-0.17041"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.05721"
                        y3="0.71505"
                        z3="0.30007"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.66079"
                        y3="-0.46342"
                        z3="-1.29579"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.19864"
                        y3="0.24101"
                        z3="-0.36767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.80077"
                        y3="-0.93403"
                        z3="-1.96529"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.07416"
                        y3="-0.57734"
                        z3="-1.50126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.26512"
                        y3="1.55857"
                        z3="1.51461"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.14047"
                        y3="-1.61126"
                        z3="0.88856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44511"
                        y3="0.64783"
                        z3="1.47326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.04055"
                        y3="-0.31347"
                        z3="1.00944"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.96299"
                        y3="-2.33728"
                        z3="-1.62183"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.73271"
                        y3="-1.08529"
                        z3="-1.80541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.45004"
                        y3="1.83482"
                        z3="-0.70538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.22538"
                        y3="0.74047"
                        z3="-1.36372"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.66988"
                        y3="0.32161"
                        z3="0.26068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.92584"
                        y3="-1.11778"
                        z3="-0.72712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.05168"
                        y3="0.26277"
                        z3="-1.3924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4509"
                        y3="3.13624"
                        z3="-0.43188"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.45236"
                        y3="2.28711"
                        z3="1.17364"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.43399"
                        y3="-2.2013"
                        z3="0.14698"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.59341"
                        y3="-3.21363"
                        z3="-1.29551"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.61938"
                        y3="-3.50615"
                        z3="0.11143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.59598"
                        y3="3.27299"
                        z3="2.24901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C15H16Cl4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.97009999999983</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/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/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-787.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=000270455.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 21 22 14 16 16 23 39 23 10 11 13 24 12 25 26 15 27 28 14 29 30 31 32 33 34 35 36 37 38 17 18 19 20 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.7026 1.7013 1.6993 1.6994 1.4716 1.3622 1.2063 1.3726 0.9997 1.2037 1.5433 1.5441 1.5342 1.1207 1.5322 1.1069 1.1116 1.5263 1.1075 1.1083 1.5222 1.108 1.1137 1.0953 1.0956 1.0947 1.1053 1.1038 1.0975 1.0956 1.0962 1.5032 1.4015 1.4026 1.4048 1.4933 1.4033 1.4036 1.4015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">14 23 10 10 10 11 11 13 9 9 9 12 12 25 9 9 9 15 15 27 10 10 10 14 14 29 9 9 9 31 31 32 5 5 5 12 12 34 11 11 11 36 36 37 5 5 6 16 16 18 17 17 20 1 1 17 2 2 18 3 3 19 4 4 20 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">16 39 11 13 24 13 24 24 12 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 6 17 17 18 19 19 20 23 23 17 21 21 18 22 22 19 22 22 20 21 21 8 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">118.1567 112.3324 112.006 111.598 106.9281 110.3747 108.0023 107.7105 113.721 109.1749 108.9962 109.7671 109.4971 105.3437 112.3826 109.5822 109.6666 109.3511 110.0419 105.5899 112.7453 110.0167 109.6374 109.5462 109.0601 105.5806 111.2963 111.2259 111.9989 107.2881 107.4766 107.3157 108.3485 100.6533 109.3837 113.0795 113.8847 110.5996 111.7783 111.3694 111.5516 107.577 106.9838 107.3307 124.5302 108.1077 127.3551 121.8261 118.3576 119.8049 119.5986 122.7363 117.6516 119.3932 119.9922 120.6078 119.7553 119.677 120.5677 120.1706 120.1727 119.6567 120.0775 120.1621 119.76 121.1308 110.1937 128.6534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">16 16 16 14 14 39 39 11 11 11 13 13 13 24 24 24 10 10 10 13 13 13 24 24 24 10 10 10 11 11 11 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 5 5 6 6 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 1 1 17 17 2 2 18 18 3 3 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">5 5 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">14 14 14 16 16 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">12 34 35 6 17 8 18 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 31 32 33 31 32 33 31 32 33 14 29 30 14 29 30 14 29 30 36 37 38 36 37 38 36 37 38 5 34 35 5 34 35 5 34 35 18 19 18 19 20 23 20 23 1 21 1 21 2 22 2 22 7 8 7 8 3 22 3 22 4 21 4 21 4 20 4 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">95.8901 -145.2522 -28.784 0.7771 -178.3255 2.8489 -178.7222 -64.391 172.659 58.0767 59.9329 -63.0171 -177.5994 177.4808 54.5308 -60.0515 -73.2519 164.9553 49.4842 161.7456 39.9528 -75.5184 44.2355 -77.5573 166.9715 50.8353 170.4108 -69.5043 176.0699 -64.3546 55.7303 -66.2402 53.3353 173.4203 169.955 -67.4409 48.2493 -67.4201 55.1841 170.8743 47.7637 170.3678 -73.942 52.6456 173.0124 -67.0895 174.5699 -65.0633 54.8348 -69.8788 50.488 170.3861 -92.9532 156.3736 29.0039 144.1794 33.5063 -93.8635 29.0785 -81.5946 151.0356 -117.4318 63.7991 63.4983 -115.2709 -179.2329 -0.5978 -0.4812 178.1539 0.4184 179.4624 -178.3763 0.6677 179.914 -0.1101 1.2102 -178.8139 50.0963 -131.6258 -131.2436 47.0344 -1.1812 178.7819 179.7806 -0.2563 0.2857 -179.5034 -179.6902 0.5207 -0.162 179.6269 179.8749 -0.3362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 84782 LenC2= 14140 LenP2D= 42276.</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= 294 RedAO= T EigKep= 1.55D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 22 out of a maximum of 210</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="111">0.00150 0.00233 0.00297 0.00346 0.00364 0.00433 0.00543 0.00732 0.01143 0.01665 0.01706 0.01964 0.02031 0.02050 0.02053 0.02056 0.02058 0.02222 0.02805 0.03039 0.03318 0.03384 0.03437 0.04454 0.04748 0.04822 0.04837 0.05022 0.05083 0.05381 0.05434 0.05473 0.05530 0.05547 0.05574 0.05959 0.06963 0.08632 0.08664 0.08691 0.11789 0.12395 0.12498 0.12710 0.13877 0.15682 0.15899 0.15990 0.16001 0.16028 0.16088 0.16192 0.17216 0.18174 0.20895 0.22142 0.23069 0.23474 0.23882 0.24808 0.24914 0.24991 0.25003 0.25013 0.25080 0.25128 0.25397 0.25890 0.26072 0.26958 0.28278 0.28710 0.29024 0.29223 0.29848 0.30155 0.30429 0.31554 0.31887 0.32094 0.32407 0.32646 0.32852 0.32884 0.32945 0.32988 0.33127 0.33259 0.33588 0.34093 0.34130 0.34174 0.34219 0.34292 0.34611 0.35345 0.35643 0.35920 0.36002 0.41616 0.42217 0.43081 0.45232 0.45397 0.46304 0.47805 0.50134 0.51915 0.52798 0.98560 1.02556</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.94462883D-08.</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">0.00208609 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">3.41146 3.40518 3.39313 3.39143 2.84545 2.60312 2.36684 2.64224 1.88178 2.35090 2.94191 2.93723 2.92715 2.10099 2.92227 2.09508 2.09036 2.91837 2.09578 2.09628 2.89698 2.09647 2.09056 2.09032 2.09002 2.09220 2.08337 2.08747 2.08934 2.08913 2.09097 2.86128 2.69024 2.66900 2.67110 2.85079 2.67390 2.67280 2.67322 2.05239 1.90804 1.98472 1.95172 1.85221 1.92713 1.86782 1.87324 2.00487 1.89313 1.90805 1.90165 1.89866 1.85137 1.99981 1.88485 1.91083 1.90187 1.91333 1.84674 1.98624 1.92177 1.93202 1.85134 1.90449 1.86236 1.94224 1.93404 1.94990 1.88226 1.88206 1.87021 1.94306 1.79911 1.88598 1.95064 1.94872 1.93000 1.94902 1.93857 1.93724 1.87601 1.87889 1.88111 2.19105 1.94463 2.14642 2.05921 2.13949 2.08207 2.09048 2.09546 2.09716 2.10224 2.07123 2.10894 2.09643 2.08050 2.10567 2.10211 2.09045 2.09063 2.10084 2.09430 2.08805 2.15277 1.92927 2.20102 1.83815 -2.35137 -0.30780 -0.03492 3.05772 0.08230 -3.07596 -0.99001 -3.12215 1.14964 1.20735 -0.92479 -2.93618 -3.03853 1.11251 -0.89888 -1.02483 3.13554 1.13265 3.04804 0.92522 -1.07767 1.01462 -1.10820 -3.11109 0.92803 3.02230 -1.17675 -3.12657 -1.03230 1.05184 -1.09652 0.99775 3.08189 -2.94828 -0.87251 1.18254 -0.82075 1.25502 -2.97312 1.19021 -3.01721 -0.96216 1.13350 -3.05573 -0.96321 -3.03620 -0.94224 1.15028 -1.02264 1.07131 -3.11935 -1.16555 3.11613 0.94401 3.00212 1.00062 -1.17151 1.00174 -0.99976 3.11129 -2.17788 1.03888 0.91622 -2.15020 -3.10413 0.02386 -0.03516 3.09284 -0.00825 3.09026 -3.07373 0.02478 -3.08532 0.01935 0.06988 -3.10863 0.98405 -2.17477 -2.17119 0.95317 -0.03682 3.10104 -3.13608 0.00177 -0.03124 3.11234 -3.13625 0.00733 -0.01965 3.11997 3.12566 -0.01791</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00007 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00012 0.00014 -0.00002 0.00003 0.00004 -0.00007 0.00008 -0.00007 -0.00002 -0.00007 0.00007 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00001 -0.00006 -0.00040 -0.00039 -0.00037 -0.00007 -0.00004 0.00010 -0.00018 -0.00075 -0.00068 -0.00071 -0.00078 -0.00072 -0.00075 -0.00076 -0.00069 -0.00072 -0.00044 -0.00040 -0.00041 -0.00038 -0.00035 -0.00036 -0.00045 -0.00041 -0.00042 -0.00005 -0.00005 -0.00004 -0.00011 -0.00011 -0.00010 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00005 -0.00021 -0.00019 -0.00018 -0.00024 -0.00022 -0.00021 -0.00024 -0.00022 -0.00021 -0.00035 -0.00041 -0.00038 -0.00032 -0.00038 -0.00035 -0.00033 -0.00039 -0.00036 -0.00067 -0.00077 -0.00065 -0.00075 -0.00027 -0.00029 -0.00017 -0.00019 0.00037 0.00019 0.00027 0.00009 -0.00008 0.00011 -0.00006 0.00013 0.00067 0.00038 0.00065 0.00036 -0.00008 -0.00014 0.00010 0.00004 0.00006 0.00021 -0.00012 0.00002 -0.00001 -0.00015 0.00005 -0.00009</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00009 -0.00010 0.00007 -0.00002 -0.00009 0.00006 -0.00001 0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00004 0.00007 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00006 0.00005 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00096 -0.00096 -0.00096 -0.00027 -0.00016 0.00005 -0.00025 -0.00104 -0.00088 -0.00087 -0.00102 -0.00085 -0.00085 -0.00099 -0.00083 -0.00083 -0.00015 -0.00019 -0.00020 -0.00015 -0.00019 -0.00021 -0.00019 -0.00023 -0.00024 -0.00037 -0.00039 -0.00039 -0.00039 -0.00040 -0.00040 -0.00037 -0.00039 -0.00039 0.00025 0.00020 0.00019 0.00011 0.00006 0.00005 0.00008 0.00003 0.00002 -0.00076 -0.00073 -0.00072 -0.00072 -0.00068 -0.00067 -0.00070 -0.00066 -0.00065 -0.00039 -0.00047 -0.00039 -0.00035 -0.00043 -0.00035 -0.00032 -0.00040 -0.00032 -0.00045 -0.00050 -0.00035 -0.00039 -0.00009 -0.00021 -0.00005 -0.00017 0.00013 0.00002 0.00009 -0.00002 -0.00018 0.00008 -0.00006 0.00020 0.00005 -0.00027 -0.00008 -0.00039 0.00004 -0.00004 0.00014 0.00006 0.00007 0.00022 -0.00018 -0.00004 0.00003 -0.00011 0.00011 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">3.41142 3.40514 3.39308 3.39138 2.84539 2.60307 2.36686 2.64226 1.88178 2.35087 2.94193 2.93721 2.92717 2.10099 2.92227 2.09508 2.09038 2.91834 2.09578 2.09627 2.89694 2.09648 2.09055 2.09033 2.09002 2.09220 2.08338 2.08747 2.08936 2.08915 2.09096 2.86127 2.69024 2.66901 2.67108 2.85081 2.67393 2.67286 2.67323 2.05240 1.90803 1.98468 1.95172 1.85221 1.92717 1.86780 1.87326 2.00488 1.89308 1.90813 1.90155 1.89873 1.85135 1.99972 1.88491 1.91082 1.90191 1.91334 1.84673 1.98628 1.92175 1.93204 1.85129 1.90450 1.86234 1.94223 1.93400 1.94992 1.88227 1.88206 1.87022 1.94310 1.79918 1.88598 1.95059 1.94870 1.92998 1.94903 1.93860 1.93720 1.87601 1.87887 1.88111 2.19104 1.94469 2.14637 2.05916 2.13954 2.08208 2.09050 2.09549 2.09711 2.10226 2.07121 2.10892 2.09640 2.08055 2.10566 2.10210 2.09045 2.09063 2.10085 2.09429 2.08804 2.15280 1.92923 2.20102 1.83719 -2.35233 -0.30875 -0.03519 3.05756 0.08235 -3.07621 -0.99106 -3.12303 1.14876 1.20633 -0.92564 -2.93703 -3.03953 1.11168 -0.89971 -1.02498 3.13535 1.13245 3.04789 0.92503 -1.07787 1.01443 -1.10843 -3.11133 0.92766 3.02191 -1.17713 -3.12696 -1.03270 1.05143 -1.09689 0.99736 3.08150 -2.94802 -0.87231 1.18273 -0.82064 1.25508 -2.97307 1.19029 -3.01718 -0.96214 1.13274 -3.05646 -0.96393 -3.03691 -0.94292 1.14960 -1.02334 1.07065 -3.12001 -1.16594 3.11567 0.94362 3.00177 1.00019 -1.17186 1.00142 -1.00016 3.11098 -2.17833 1.03838 0.91588 -2.15060 -3.10423 0.02365 -0.03521 3.09267 -0.00812 3.09029 -3.07365 0.02476 -3.08551 0.01943 0.06982 -3.10843 0.98409 -2.17504 -2.17127 0.95278 -0.03678 3.10099 -3.13594 0.00183 -0.03117 3.11255 -3.13643 0.00729 -0.01962 3.11985 3.12577 -0.01794</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">0.000036 0.000008 0.007835 0.002086</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">-7.321574e-08</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 21 22 14 16 16 23 39 23 10 11 13 24 12 25 26 15 27 28 14 29 30 31 32 33 34 35 36 37 38 17 18 19 20 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8053 1.8019 1.7956 1.7947 1.5057 1.3775 1.2525 1.3982 0.9958 1.244 1.5568 1.5543 1.549 1.1118 1.5464 1.1087 1.1062 1.5443 1.109 1.1093 1.533 1.1094 1.1063 1.1061 1.106 1.1071 1.1025 1.1046 1.1056 1.1055 1.1065 1.5141 1.4236 1.4124 1.4135 1.5086 1.415 1.4144 1.4146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">14 23 10 10 10 11 11 13 9 9 9 12 12 25 9 9 9 15 15 27 10 10 10 14 14 29 9 9 9 31 31 32 5 5 5 12 12 34 11 11 11 36 36 37 5 5 6 16 16 18 17 17 20 1 1 17 2 2 18 3 3 19 4 4 20 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">16 39 11 13 24 13 24 24 12 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 6 17 17 18 19 19 20 23 23 17 21 21 18 22 22 19 22 22 20 21 21 8 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.5935 109.3226 113.7158 111.8255 106.124 110.4164 107.0182 107.3286 114.8708 108.4686 109.323 108.9564 108.785 106.0756 114.5808 107.9941 109.4824 108.9691 109.6255 105.8104 113.8034 110.1094 110.6964 106.0742 109.1193 106.7051 111.2819 110.8121 111.7209 107.8454 107.8339 107.1551 111.3291 103.0814 108.0589 111.7634 111.6534 110.5807 111.6705 111.0719 110.9954 107.4872 107.6527 107.7794 125.5379 111.4194 122.9807 117.9843 122.5837 119.2939 119.7757 120.061 120.1587 120.4494 118.6726 120.8331 120.1168 119.2037 120.6463 120.4419 119.7737 119.784 120.3692 119.9943 119.6364 123.3444 110.539 126.1089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 16 16 14 14 39 39 11 11 11 13 13 13 24 24 24 10 10 10 13 13 13 24 24 24 10 10 10 11 11 11 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 5 5 6 6 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 1 1 17 17 2 2 18 18 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">5 5 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 14 14 16 16 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">12 34 35 6 17 8 18 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 31 32 33 31 32 33 31 32 33 14 29 30 14 29 30 14 29 30 36 37 38 36 37 38 36 37 38 5 34 35 5 34 35 5 34 35 18 19 18 19 20 23 20 23 1 21 1 21 2 22 2 22 7 8 7 8 3 22 3 22 4 21 4 21 4 20 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">105.3182 -134.7234 -17.6356 -2.0008 175.1942 4.7153 -176.2394 -56.7236 -178.8861 65.8695 69.1762 -52.9863 -168.2307 -174.0952 63.7423 -51.5021 -58.7184 179.653 64.8959 174.64 53.0113 -61.7457 58.1334 -63.4952 -178.2522 53.1723 173.1652 -67.4227 -179.1392 -59.1464 60.2657 -62.8259 57.167 176.5791 -168.9237 -49.9911 67.7546 -47.0253 71.9073 -170.347 68.1941 -172.8732 -55.1275 64.9448 -175.0805 -55.188 -173.9613 -53.9865 65.906 -58.593 61.3818 -178.7257 -66.7812 178.5413 54.0876 172.0088 57.3312 -67.1225 57.3953 -57.2822 178.264 -124.7834 59.5232 52.4957 -123.1977 -177.8537 1.3673 -2.0143 177.2066 -0.4728 177.059 -176.1119 1.4199 -176.776 1.1089 4.0038 -178.1114 56.3818 -124.6054 -124.4002 54.6126 -2.1096 177.6763 -179.6844 0.1015 -1.7899 178.3237 -179.6939 0.4198 -1.1258 178.761 179.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.889832"
                                 y3="-0.916638"
                                 z3="-1.833513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.745593"
                                 y3="0.662302"
                                 z3="0.201286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.638003"
                                 y3="-1.931977"
                                 z3="-3.331025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.463315"
                                 y3="-1.137376"
                                 z3="-2.304105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.165712"
                                 y3="1.609281"
                                 z3="-0.358437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.834602"
                                 y3="0.562676"
                                 z3="1.633627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.496588"
                                 y3="2.693472"
                                 z3="1.440526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.999605"
                                 y3="1.364227"
                                 z3="2.44825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.889341"
                                 y3="-0.925136"
                                 z3="0.038784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9570"
                                 y3="0.167308"
                                 z3="0.603734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.20078"
                                 y3="-1.760939"
                                 z3="-1.06192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.563097"
                                 y3="1.233318"
                                 z3="-0.423884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.203124"
                                 y3="-0.33078"
                                 z3="-0.485083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.460701"
                                 y3="2.155442"
                                 z3="0.077735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.156643"
                                 y3="-2.719655"
                                 z3="-0.496071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.469944"
                                 y3="0.829403"
                                 z3="0.515173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.784409"
                                 y3="0.364464"
                                 z3="-0.170409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.057209"
                                 y3="0.715047"
                                 z3="0.300069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.660787"
                                 y3="-0.46342"
                                 z3="-1.295787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.198637"
                                 y3="0.241007"
                                 z3="-0.367674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.800767"
                                 y3="-0.934026"
                                 z3="-1.965294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.074155"
                                 y3="-0.577343"
                                 z3="-1.501263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.265118"
                                 y3="1.558572"
                                 z3="1.514611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.140472"
                                 y3="-1.611258"
                                 z3="0.888559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.445109"
                                 y3="0.64783"
                                 z3="1.473262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.040553"
                                 y3="-0.313474"
                                 z3="1.00944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.962994"
                                 y3="-2.337282"
                                 z3="-1.621827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.732709"
                                 y3="-1.085293"
                                 z3="-1.805407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.450042"
                                 y3="1.834821"
                                 z3="-0.705377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.225375"
                                 y3="0.740469"
                                 z3="-1.363715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.669882"
                                 y3="0.321613"
                                 z3="0.260677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.925839"
                                 y3="-1.117779"
                                 z3="-0.727116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.051685"
                                 y3="0.262772"
                                 z3="-1.392395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.4509"
                                 y3="3.136237"
                                 z3="-0.431882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.452357"
                                 y3="2.287111"
                                 z3="1.173642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.433989"
                                 y3="-2.201304"
                                 z3="0.146978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.59341"
                                 y3="-3.213628"
                                 z3="-1.295506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.619375"
                                 y3="-3.506151"
                                 z3="0.111429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.595983"
                                 y3="3.272985"
                                 z3="2.249008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H16Cl4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.97009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.196085 0.000000 3.108602 5.372580 0.000000 5.378324 3.097661 3.109396 0.000000 2.938065 6.012785 5.407181 6.558635 0.000000 3.769944 5.761953 6.081516 6.816439 2.274497 0.000000 5.426530 4.027083 6.646990 6.123653 3.391103 3.164179 0.000000 6.218003 2.930874 6.791093 5.566448 5.028659 4.000905 2.245320 0.000000 4.416066 9.766182 7.414551 9.643980 4.521777 4.604130 7.472569 8.560501 0.000000 4.064804 8.725945 7.154955 9.003301 3.285780 3.311550 6.068224 7.295835 1.543328 0.000000 3.502938 9.354431 6.266536 8.774873 4.589652 4.898603 7.652713 8.598459 1.544096 2.559681 0.000000 3.708869 8.351720 6.747000 8.577803 2.427568 3.482499 5.586456 7.164869 2.575249 1.532167 3.127188 0.000000 5.512945 11.015068 8.493909 10.850454 5.399574 5.840225 8.493505 9.806514 1.534184 2.545327 2.527346 3.069184 0.000000 3.944385 7.360394 6.717590 8.028562 1.471575 2.757155 4.219812 6.005023 3.922980 2.543278 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3066456 0.1211451 0.0931862</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="294">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4145 1.8580 -1.2721</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.4117 -152.3009 -167.8626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8829 3.9119 5.7700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2200 7.8909 -7.6709 1.8829 3.9119 5.7700</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.9450 76.3549 254.6477 25.1007 18.2558 69.4434 34.6974 22.9883 116.4344 -3.5657</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10158.5505 -1867.9764 -2513.8066 243.1395 -183.1498 201.8882 -593.7962 -239.6024 -655.9495 -1956.8531 -2168.8272 -667.4866 -232.4300 -129.2681 77.4965</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="0.248347"
                                 y3="-1.588755"
                                 z3="-1.574063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.006083"
                                 y3="1.344696"
                                 z3="0.670029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.651468"
                                 y3="-2.634313"
                                 z3="-2.40128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.276343"
                                 y3="-1.183953"
                                 z3="-1.274634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.054436"
                                 y3="1.285131"
                                 z3="-0.714286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.584803"
                                 y3="1.019854"
                                 z3="1.56188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.366879"
                                 y3="3.190195"
                                 z3="0.836157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.6148"
                                 y3="2.212232"
                                 z3="2.539434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.872694"
                                 y3="-1.105321"
                                 z3="0.238881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.57147"
                                 y3="-0.252577"
                                 z3="0.295879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.194188"
                                 y3="-1.661423"
                                 z3="-1.176492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.541359"
                                 y3="0.953479"
                                 z3="-0.671528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.091066"
                                 y3="-0.335465"
                                 z3="0.806539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.383869"
                                 y3="1.924942"
                                 z3="-0.413419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.090892"
                                 y3="-2.557443"
                                 z3="-1.78052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.271239"
                                 y3="0.908326"
                                 z3="0.35443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.076255"
                                 y3="0.39086"
                                 z3="-0.1028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.244079"
                                 y3="1.00421"
                                 z3="0.432617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.212109"
                                 y3="-0.722512"
                                 z3="-0.961144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.521137"
                                 y3="0.521182"
                                 z3="0.066899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.491078"
                                 y3="-1.212888"
                                 z3="-1.315977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.651125"
                                 y3="-0.581931"
                                 z3="-0.808735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.117429"
                                 y3="2.15431"
                                 z3="1.400613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.696974"
                                 y3="-1.98137"
                                 z3="0.900507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.437281"
                                 y3="0.11449"
                                 z3="1.333375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.699881"
                                 y3="-0.900236"
                                 z3="0.084973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.135538"
                                 y3="-2.244011"
                                 z3="-1.110005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.408348"
                                 y3="-0.818641"
                                 z3="-1.865268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.471419"
                                 y3="1.549248"
                                 z3="-0.567453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.49922"
                                 y3="0.61071"
                                 z3="-1.722518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.882978"
                                 y3="0.053776"
                                 z3="1.820816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.976827"
                                 y3="-0.994562"
                                 z3="0.871568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.368946"
                                 y3="0.522611"
                                 z3="0.164466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.409396"
                                 y3="2.783908"
                                 z3="-1.10405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.367988"
                                 y3="2.270507"
                                 z3="0.635659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.160491"
                                 y3="-1.98992"
                                 z3="-1.966796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.414366"
                                 y3="-2.99081"
                                 z3="-2.744749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.843046"
                                 y3="-3.394161"
                                 z3="-1.100227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.24298"
                                 y3="3.912524"
                                 z3="1.510324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H16Cl4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.97009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.422625 0.000000 3.191615 5.550645 0.000000 5.547587 3.201378 3.203568 0.000000 3.106157 6.216893 5.651700 6.818294 0.000000 4.092943 5.670883 6.287529 6.874272 2.339201 0.000000 5.590749 4.083781 6.786462 6.234783 3.449045 3.007676 0.000000 6.290148 3.156822 6.921055 5.758906 4.990942 3.551737 2.326987 0.000000 4.990496 10.187183 8.119192 10.261572 4.604550 4.965149 7.598715 8.506542 0.000000 4.040445 8.733023 7.188344 9.034256 3.117762 3.484541 6.044161 7.027002 1.556793 0.000000 4.962327 10.793142 8.000059 10.481872 5.102290 5.994528 8.404556 9.475948 1.554313 2.604983 0.000000 4.256930 8.660923 7.363111 9.093087 2.509304 3.705907 5.600609 7.056418 2.615331 1.546401 3.134413 0.000000 6.432369 11.224451 9.592013 11.587459 5.505169 5.720697 8.249370 9.235031 1.548982 2.572160 2.548523 3.216686 0.000000 4.272425 7.491457 7.077642 8.311785 1.505746 2.820927 4.150954 5.812794 3.975203 2.579746 4.619760 1.533018 4.510105 0.000000 3.968140 10.197393 6.771312 9.480901 5.012214 6.021740 8.346832 9.293982 2.607269 3.145415 1.544333 3.722690 3.953575 4.987450 0.000000 3.155158 5.304728 5.355973 6.148752 1.377510 1.252476 2.849986 3.847549 5.024093 3.498950 5.760448 3.427582 5.968401 2.467044 5.582053 0.000000 2.799653 4.117112 4.112904 4.636159 2.390289 2.434319 2.966881 3.558921 6.143720 4.708960 6.684545 4.686401 7.261194 3.797677 6.181152 1.514124 0.000000 4.118545 2.793020 4.629880 4.110644 3.503498 3.045989 2.389740 2.456711 7.425369 5.951371 8.063662 5.890076 8.450396 4.793895 7.597052 2.518358 1.423616 0.000000 1.805264 4.618258 2.792979 4.102341 3.037893 3.553925 4.308540 4.778525 6.213810 4.968257 6.478316 5.048592 7.524020 4.498897 5.670994 2.567233 1.412376 2.447263 0.000000 4.620995 1.801945 4.099436 2.790689 4.704225 4.397997 3.515141 3.129621 8.551694 7.138362 9.070097 7.114141 9.678603 6.088542 8.416286 3.822913 2.454226 1.413486 2.816958 0.000000 2.777109 4.100086 1.795566 2.785722 4.378676 4.767415 5.028185 5.158580 7.526905 6.346241 7.699608 6.441953 8.884152 5.867342 6.733941 3.862668 2.458766 2.834451 1.414969 2.445478 0.000000 4.099427 2.781105 2.783485 1.794666 5.063313 5.111616 4.706632 4.482360 8.603890 7.313996 8.918526 7.355824 9.878267 6.546896 8.048965 4.354166 2.841588 2.456945 2.447813 1.414387 1.414606 0.000000 5.334429 3.087644 6.137630 5.317865 3.910115 2.935142 1.398211 1.244044 7.799785 6.275120 8.640662 6.144726 8.598332 4.858499 8.418045 2.890106 2.540483 1.508571 3.830614 2.533041 4.342522 3.836725 0.000000 5.105676 10.259881 8.082557 10.238856 5.152249 5.133685 7.969915 8.586875 1.111795 2.149665 2.159517 3.524214 2.159011 4.726112 2.808398 5.313725 6.321731 7.570391 6.322004 8.631049 7.561181 8.635433 7.986868 0.000000 4.639346 8.558260 7.653524 9.187759 3.352799 3.001421 5.726005 6.517881 2.178593 1.108667 3.541190 2.175861 2.742735 2.727398 4.154849 3.407686 4.744574 5.820722 5.251877 7.084414 6.627702 7.437683 5.917786 2.483311 0.000000 3.039157 8.047601 6.150236 8.096245 2.849936 3.215830 5.816738 6.630058 2.187890 1.106170 2.896941 2.171783 3.512800 2.886155 2.856800 3.040034 3.995171 5.309473 4.053346 6.381365 5.385765 6.421473 5.853857 2.412950 1.769728 0.000000 5.941694 11.839892 8.889949 11.462192 6.199116 6.971546 9.465960 10.475921 2.170457 3.537903 1.109040 4.140769 2.705119 5.651586 2.174490 6.817023 7.743834 9.118585 7.505001 10.113494 8.690463 9.931367 9.682970 2.486082 4.337422 3.877814 0.000000 5.225274 10.934721 8.279167 10.707237 4.970630 6.196128 8.322990 9.641498 2.190103 2.892249 1.109305 2.837441 2.799664 4.333888 2.183187 5.856566 6.827830 8.195285 6.682600 9.233856 7.928309 9.123944 8.725924 3.083423 3.871325 3.338546 1.769437 0.000000 5.356739 9.560138 8.461714 10.148367 3.430319 4.463194 6.224833 7.765744 2.803200 2.191306 3.346898 1.109406 2.839587 2.126672 4.298981 4.347661 5.686339 6.811396 6.133382 8.083332 7.527685 8.400944 6.903065 3.830280 2.596366 3.092568 4.177615 2.858156 0.000000 3.927832 8.865844 6.987264 8.968385 2.729165 4.410045 6.072848 7.623014 2.945891 2.196454 2.886806 1.106275 3.742866 2.164475 3.223450 3.849955 4.858682 6.146944 4.955178 7.245373 6.274907 7.306492 6.609342 3.877338 3.096538 2.487755 3.933800 2.389182 1.777694 0.000000 6.780278 11.025535 9.893871 11.646641 5.590867 5.391755 7.960346 8.797021 2.206059 2.786100 3.521391 3.536160 1.106149 4.553771 4.795795 5.862777 7.228060 8.299366 7.660430 9.577686 9.031541 9.910489 8.282230 2.528911 2.494538 3.749053 3.732737 3.817538 3.151629 4.306703 0.000000 7.183775 12.210769 10.300698 12.441151 6.541151 6.737387 9.334392 10.250103 2.199986 3.532480 2.795900 4.240101 1.105988 5.591955 4.219572 6.989516 8.229272 9.445256 8.395923 10.637303 9.719787 10.767872 9.638506 2.484423 3.737867 4.349701 2.489081 3.159327 3.849522 4.626006 1.787901 0.000000 6.703886 11.415897 9.895307 11.857324 5.440373 5.971293 8.210370 9.444733 2.212345 2.905866 2.819261 2.979896 1.107145 4.263956 4.296421 6.112847 7.451162 8.630645 7.764646 9.890564 9.148973 10.127634 8.729781 3.099544 3.182385 3.936097 3.054989 2.615631 2.278223 3.435666 1.788706 1.780822 0.000000 4.900125 7.759382 7.526770 8.651220 2.057709 3.680789 4.264941 6.232522 4.795560 3.539839 5.246073 2.195195 5.189945 1.102472 5.640484 3.196355 4.344990 5.213779 5.042886 6.454631 6.327238 6.938731 5.211706 5.653241 3.758108 3.882148 6.258126 4.748844 2.462572 2.508587 5.298512 6.248306 4.732931 0.000000 4.926424 7.432040 7.646907 8.603390 2.125732 2.366805 3.851657 5.334410 4.222226 2.815985 5.170239 2.195473 4.547703 1.104642 5.667046 2.516145 3.992644 4.787055 4.932042 6.169718 6.289153 6.815600 4.551662 4.855181 2.505714 3.235278 6.133730 5.004124 2.528263 3.097678 4.321302 5.653117 4.391450 1.814354 0.000000 2.965764 9.206815 5.863692 8.503461 4.090258 5.305136 7.428811 8.445009 2.929021 2.882180 2.206448 3.238268 4.360835 4.282787 1.105634 4.704859 5.205057 6.628075 4.662328 7.421974 5.741741 7.051359 7.508032 3.253041 3.923810 2.368402 3.106373 2.536743 4.025221 2.633949 5.092606 4.859164 4.598834 4.908962 5.054906 0.000000 4.548844 10.917975 7.083154 9.966735 5.804789 7.021256 9.189695 10.217798 3.559098 4.177775 2.198822 4.540683 4.740657 5.807119 1.105522 6.478709 6.968680 8.389918 6.323262 9.122042 7.272383 8.637303 9.290890 3.792983 5.218110 3.913730 2.488478 2.545546 5.035473 3.854010 5.680730 4.860963 4.962665 6.329231 6.579990 1.783029 0.000000 4.050416 10.193020 6.666995 9.385025 5.460867 6.098073 8.616650 9.294221 2.844675 3.448538 2.198586 4.379129 4.247938 5.558215 1.106491 5.777995 6.286555 7.664748 5.719410 8.421596 6.702659 8.009757 8.518627 2.593860 4.289254 2.988509 2.564850 3.109463 5.011585 4.067488 4.958032 4.412101 4.829154 6.342231 6.105535 1.785697 1.787050 0.000000 6.480862 4.632577 7.755357 7.070933 4.138865 3.422132 0.995796 2.414943 8.012291 6.480886 8.928886 6.033766 8.504644 4.561284 9.007792 3.557268 3.877123 3.259132 5.252872 4.332975 5.984612 5.601546 1.966727 8.390049 6.030026 6.382824 9.960501 8.832820 6.523541 6.621307 8.109601 9.594412 8.440632 4.631261 4.062063 8.143696 9.887731 9.277408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2952367 0.1064749 0.0819524</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= 275 275 275 276 276 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 84782 LenC2= 13752 LenP2D= 40856.</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= 294 RedAO= T EigKep= 2.08D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 270 272 273 274 274 MxSgAt= 39 MxSgA2= 39.</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">-2720.30799052731</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.11882582184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.189164705472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.51496300582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396137183979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.63329335366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.881669652162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.76147139528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.128178041619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.81177797201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050306576733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82541224335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013634271339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82586249016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000450246806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82599047688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127986720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82601390648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023429604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82601347768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000428796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82595706294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056414739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596239843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005335486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596215610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000242331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596245697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596246607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596246740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596246761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596246767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.82596246758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-2720.82596247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.713219671239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182138704935e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.691218587083e+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">IVT=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">Fock matrices will be formed incrementally for  20 cycles.</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">9.49938887e-01 7.30995930e-01 -5.00463273e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040661303 -0.016070525 -0.020999870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049721463 0.012029343 0.013008075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004655898 -0.029926881 -0.040865929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041426790 -0.017091940 -0.024630425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008080050 0.008013155 -0.009980545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012452264 -0.017462899 0.065851551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019778190 0.022887489 -0.005953927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042783784 -0.019566471 0.051432294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004751292 -0.003721179 0.003214623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004276972 -0.007412182 0.006652345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003103957 -0.001676377 -0.001235986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008780802 0.001362676 -0.005142484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871620 0.000033985 0.002229315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448408 0.012904945 -0.007681963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002780733 -0.005018177 0.001222984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020583273 0.012058570 -0.047811273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223863 0.001629264 0.001990068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130650 -0.002471839 0.003975360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031057143 0.012582602 0.013313277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031681834 -0.008958350 -0.008166374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329592 0.019686282 0.026860647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025488448 0.012251710 0.017221174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034445669 0.010736220 -0.033526724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001542760 0.002455358 -0.004836400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799666 0.001401834 0.000516344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003036168 0.002257763 -0.001372686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831657 -0.000163869 0.000200499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992553 -0.000899353 -0.000428921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353569 0.000881055 0.001551083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441934 0.006580465 0.004277005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003361809 0.004816122 0.005214484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003796165 -0.005196718 -0.001909597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001608314 0.003585654 -0.006427649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005457549 -0.000102820 0.003077528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867878 -0.000344026 0.000294901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002901607 0.001401160 0.001811816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003742712 -0.003501103 -0.003741919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486950 -0.004156480 0.003447671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001212597 -0.005814459 -0.002650372</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065851551</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016587722</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86428927423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434205551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052781279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434197230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434227673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434232470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434233755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434233853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434233871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86434233863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000084</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">-2720.86434234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.711519470311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161777504392e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.590423588115e+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">IVT=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">Fock matrices will be formed incrementally for  20 cycles.</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="294">-100.741207 -100.740621 -100.737970 -100.735555 -18.831839 -18.825047 -18.790723 -18.782750 -10.067000 -10.058039 -10.020225 -10.019449 -10.017144 -10.017118 -9.983251 -9.982949 -9.966438 -9.907890 -9.901375 -9.891292 -9.890563 -9.882545 -9.882173 -9.220045 -9.219448 -9.216870 -9.214418 -7.046610 -7.046034 -7.043347 -7.040952 -7.031997 -7.031381 -7.030888 -7.030290 -7.028774 -7.027896 -7.026323 -7.025335 -1.040643 -1.028775 -0.961540 -0.952845 -0.886342 -0.841671 -0.826120 -0.797199 -0.788327 -0.746165 -0.730889 -0.715293 -0.700103 -0.660360 -0.645493 -0.630440 -0.607390 -0.573108 -0.568824 -0.556552 -0.527400 -0.511899 -0.502512 -0.488310 -0.478557 -0.455020 -0.441183 -0.434267 -0.432387 -0.426560 -0.421797 -0.414079 -0.410794 -0.410666 -0.398315 -0.395680 -0.386911 -0.375582 -0.367986 -0.362168 -0.358513 -0.355671 -0.350604 -0.337194 -0.332405 -0.326722 -0.319829 -0.315469 -0.312748 -0.308153 -0.303182 -0.302414 -0.299605 -0.297001 -0.289462 -0.280441 -0.276394 -0.274438 -0.268496 -0.264879 -0.263324 -0.255975 -0.248783 -0.245348 -0.114304 -0.100483 -0.097406 -0.062761 -0.056781 -0.045549 -0.007515 -0.003904 0.022565 0.035815 0.057030 0.075012 0.083597 0.086712 0.095209 0.116513 0.120756 0.128938 0.133838 0.141272 0.145869 0.148209 0.155806 0.157809 0.163112 0.166993 0.168718 0.176764 0.181686 0.186097 0.192266 0.196570 0.208789 0.213214 0.223899 0.226970 0.230244 0.231152 0.233187 0.236777 0.240242 0.249042 0.260328 0.267609 0.278665 0.283014 0.286700 0.298936 0.301697 0.306104 0.316166 0.320996 0.326766 0.329635 0.334455 0.337310 0.339077 0.343720 0.349944 0.358192 0.364695 0.371700 0.379070 0.387411 0.390661 0.399997 0.406114 0.415212 0.428432 0.429451 0.438235 0.444328 0.446750 0.465564 0.473417 0.482794 0.490602 0.492788 0.501017 0.509879 0.518427 0.527729 0.535719 0.557026 0.566828 0.582535 0.587276 0.589838 0.608574 0.615851 0.631781 0.642711 0.647816 0.665420 0.670597 0.680124 0.687344 0.693328 0.703488 0.715114 0.719086 0.733783 0.761200 0.764279 0.780411 0.808018 0.817767 0.821164 0.830041 0.842063 0.850377 0.863490 0.878245 0.894612 0.919563 0.923862 0.932475 0.941244 0.953628 0.966917 0.971578 0.989096 0.997581 1.009319 1.032375 1.046353 1.054188 1.064989 1.088206 1.094212 1.100848 1.113794 1.119744 1.126557 1.137126 1.149442 1.163977 1.173424 1.189841 1.210866 1.231182 1.256477 1.265464 1.282246 1.306012 1.359986 1.377153 1.440321 1.583807 1.644215 1.747033 1.758949 5.812806 5.817714 5.848015 5.850613 5.862408 5.869124 5.880572 5.881707 5.895467 5.915664 5.950801 6.000551 8.667921 8.818162 8.895424 8.942299 22.189537 22.453703 22.466944 22.506553 22.521941 22.528224 22.549258 22.602126 22.628948 22.639779 22.643448 22.666622 22.667632 22.686018 22.769306 41.429063 41.499789 41.514486 41.551201 217.555909 217.726899 217.814646 217.858935</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">137.016804 137.016809 137.016782 137.016778 29.115998 29.115241 29.116614 29.116528 15.956073 15.955447 15.955304 15.955154 15.954060 15.955856 15.952841 15.952592 15.958636 15.957277 15.959786 15.957628 15.958584 15.957053 15.957454 21.398379 21.398388 21.398319 21.398376 20.478286 20.478273 20.478216 20.478331 20.497979 20.498016 20.498806 20.498830 20.497875 20.498427 20.497958 20.498660 2.501186 2.502974 2.854272 2.814183 1.874029 2.400009 2.390920 3.024546 2.564665 1.420616 2.080517 1.810601 2.077597 1.494956 1.799585 1.784146 1.776489 1.636055 1.948558 1.407901 1.695451 1.397951 1.767742 1.298315 1.870552 2.049762 1.472977 2.265208 2.090406 1.686183 1.736893 1.621235 1.725441 1.205621 1.689945 1.619721 1.907326 1.138822 1.114362 1.697222 1.960755 1.613631 1.326965 1.802081 1.137155 1.645861 1.852642 2.043472 2.301564 2.039277 1.574593 1.791201 1.756557 1.988634 2.477765 2.036576 1.931586 1.695007 1.275025 2.173440 1.977443 2.401710 2.178245 2.195187 1.943925 1.962060 2.760865 2.265952 2.272892 2.773021 3.107507 2.853952 1.678356 2.297728 2.106121 1.156310 1.223628 1.092473 1.154239 1.102646 2.482146 1.410497 1.783343 1.226721 1.268007 1.207026 1.494039 1.381214 1.315699 1.228019 1.285711 1.294043 1.149600 1.192888 1.100195 1.988483 1.195484 1.619854 1.525330 1.642752 1.418216 1.599642 1.495234 1.624588 1.858677 1.553519 1.407836 1.611188 1.785169 1.654001 1.664849 1.649155 1.469544 1.791039 1.584432 1.549727 1.819615 2.082664 1.924638 2.256163 1.898057 2.148372 2.090893 2.167677 1.963626 1.782279 1.799793 1.988306 1.807924 1.891174 1.932237 1.848181 2.134268 1.999828 2.568010 3.081506 2.280894 2.277735 2.319243 2.592734 2.285285 2.449120 2.938829 2.779243 2.479469 2.703925 2.184803 2.001702 2.435219 2.605728 1.789962 2.962736 2.756366 2.875620 2.655122 2.610118 2.843714 2.835785 2.887271 2.261819 2.799437 2.722932 2.827211 2.866119 2.765436 2.827501 2.662844 2.746117 2.743914 2.801539 2.778361 2.782179 2.740171 2.621114 2.869424 2.849509 2.957732 2.913506 2.907156 2.938674 2.946732 2.965224 3.013129 3.121447 2.913795 2.925000 2.994771 3.061440 2.892726 2.877104 2.865356 2.910943 2.892759 2.914870 2.749240 2.844278 3.065199 3.065924 3.223578 2.823447 2.812614 3.211221 3.539040 2.729746 3.447973 3.321751 3.382873 2.953422 3.319219 2.941746 2.795069 2.871620 4.785551 5.197210 5.167458 5.387759 16.523430 16.518133 16.514254 16.569040 16.528561 16.511752 16.517411 16.569930 16.581415 16.546592 16.531301 16.507120 34.804956 34.882995 34.929014 34.934516 57.409332 57.402428 57.414658 57.406436 57.403885 57.407146 57.401451 57.405301 57.392927 57.395412 57.397724 57.385603 57.383635 57.378135 57.389380 105.855364 105.843863 105.845891 105.838820 561.792580 561.978011 562.073687 562.123377</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.711519470311D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12635.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T00:37:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.091567 0.117452 0.115237 0.116866 -0.219224 -0.184724 -0.416140 -0.165812 0.028890 -0.436172 -0.395360 -0.392773 -0.772716 -0.330071 -0.716026 0.125752 0.468364 0.394433 -0.357555 -0.468837 -0.160603 -0.146507 0.059294 0.193307 0.206389 0.237586 0.203279 0.187192 0.227941 0.224279 0.216338 0.219912 0.220897 0.225677 0.230896 0.223850 0.215954 0.219426 0.391740</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="98">-18.82505 -18.79072 -18.78275 -10.06700 -10.05804 -10.02022 -10.01945 -10.01714 -10.01712 -9.98325 -9.98295 -9.96644 -9.90789 -9.90138 -9.89129 -9.89056 -9.88254 -9.88217 -9.22005 -9.21945 -9.21687 -9.21442 -7.04661 -7.04603 -7.04335 -7.04095 -7.03200 -7.03138 -7.03089 -7.03029 -7.02877 -7.02790 -7.02632 -7.02533 -1.04064 -1.02877 -0.96154 -0.95284 -0.88634 -0.84167 -0.82612 -0.79720 -0.78833 -0.74616 -0.73089 -0.71529 -0.70010 -0.66036 -0.64549 -0.63044 -0.60739 -0.57311 -0.56882 -0.55655 -0.52740 -0.51190 -0.50251 -0.48831 -0.47856 -0.45502 -0.44118 -0.43427 -0.43239 -0.42656 -0.42180 -0.41408 -0.41079 -0.41067 -0.39832 -0.39568 -0.38691 -0.37558 -0.36799 -0.36217 -0.35851 -0.35567 -0.35060 -0.33719 -0.33240 -0.32672 -0.31983 -0.31547 -0.31275 -0.30815 -0.30318 -0.30241 -0.29961 -0.29700 -0.28946 -0.28044 -0.27639 -0.27444 -0.26850 -0.26488 -0.26332 -0.25597 -0.24878 -0.24535</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.11430 -0.10048 -0.09741 -0.06276 -0.05678 -0.04555 -0.00751 -0.00390 0.02256 0.03582 0.05703 0.07501 0.08360 0.08671 0.09521 0.11651 0.12076 0.12894 0.13384 0.14127 0.14587 0.14821 0.15581 0.15781 0.16311 0.16699 0.16872 0.17676 0.18169 0.18610 0.19227 0.19657 0.20879 0.21321 0.22390 0.22697 0.23024 0.23115 0.23319 0.23678 0.24024 0.24904 0.26033 0.26761 0.27867 0.28301 0.28670 0.29894 0.30170 0.30610 0.31617 0.32100 0.32677 0.32964 0.33445 0.33731 0.33908 0.34372 0.34994 0.35819 0.36469 0.37170 0.37907 0.38741 0.39066 0.40000 0.40611 0.41521 0.42843 0.42945 0.43823 0.44433 0.44675 0.46556 0.47342 0.48279 0.49060 0.49279 0.50102 0.50988 0.51843 0.52773 0.53572 0.55703 0.56683 0.58254 0.58728 0.58984 0.60857 0.61585 0.63178 0.64271 0.64782 0.66542 0.67060 0.68012 0.68734 0.69333 0.70349 0.71511 0.71909 0.73378 0.76120 0.76428 0.78041 0.80802 0.81777 0.82116 0.83004 0.84206 0.85038 0.86349 0.87824 0.89461 0.91956 0.92386 0.93248 0.94124 0.95363 0.96692 0.97158 0.98910 0.99758 1.00932 1.03237 1.04635 1.05419 1.06499 1.08821 1.09421 1.10085 1.11379 1.11974 1.12656 1.13713 1.14944 1.16398 1.17342 1.18984 1.21087 1.23118 1.25648 1.26546 1.28225 1.30601 1.35999 1.37715 1.44032 1.58381 1.64421 1.74703 1.75895 5.81281 5.81771 5.84801 5.85061 5.86241 5.86912 5.88057 5.88171 5.89547 5.91566 5.95080 6.00055 8.66792 8.81816 8.89542 8.94230 22.18954 22.45370 22.46694 22.50655 22.52194 22.52822 22.54926 22.60213 22.62895 22.63978 22.64345 22.66662 22.66763 22.68602 22.76931 41.42906 41.49979 41.51449 41.55120 217.55591 217.72690 217.81465 217.85894</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.041360 0.060141 0.068832 0.072158 -0.233465 -0.222501 -0.411064 -0.180528 -0.026639 -0.380176 -0.373443 -0.381470 -0.732225 -0.325978 -0.709792 0.155181 0.416446 0.387488 -0.317199 -0.368927 -0.099024 -0.095604 0.067086 0.194715 0.205280 0.218256 0.194881 0.198785 0.208348 0.230346 0.216228 0.216084 0.201644 0.230157 0.233791 0.218803 0.215807 0.213308 0.392908</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25330332e+00 6.05159836e-01 -7.31286320e-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">3.1856 1.5382 -1.8587</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9961</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.7132 -151.2728 -173.3714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5441 3.1938 -0.2485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4059 9.8464 -12.2523 3.5441 3.1938 -0.2485</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">232.7799 99.7170 143.5301 72.9739 9.9636 33.7778 83.4242 4.2555 73.0927 2.8895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11865.6331 -2441.0387 -1839.3970 360.6138 -52.1856 332.9895 -667.3921 -25.5841 -813.0307 -2392.8404 -2345.5539 -722.2742 -291.8764 -35.4551 159.0465</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">-2720.8643423</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.999E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.29E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7887385,7.3205294,-9.1092679,2.6349482,2.3745436,-0.1847707</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16Cl4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2533033 0.6051598 -0.7312863</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="0.24834705"
                        y3="-1.58875506"
                        z3="-1.57406251">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009206 0.000008764 -0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016733 0.000003223 0.000003499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003762 0.000018055 0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011571 0.000008523 -0.000004257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009694 -0.000014978 0.000026878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007634 -0.000010231 0.000036857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019498 0.000006234 -0.000008237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000298 -0.000001183 -0.000028416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005160 -0.000010825 0.000005404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002312 -0.000009141 -0.000015897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001964 -0.000001633 -0.000003593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016269 0.000000894 0.000011908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004385 0.000004859 0.000002163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004608 -0.000009581 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000954 0.000002835 0.000009097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001334 0.000031005 -0.000063474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009078 -0.000011859 0.000003668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003737 0.000002662 -0.000018733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010600 0.000007986 -0.000003356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000902 0.000038310 0.000006659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011813 -0.000011174 -0.000017333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011977 -0.000011823 -0.000024029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014764 -0.000013199 0.000055913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004916 -0.000006868 -0.000000660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001103 -0.000000997 0.000003506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010607 -0.000003771 -0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001051 -0.000001047 -0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004608 -0.000007220 0.000005488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007535 0.000003099 0.000005385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002517 -0.000000103 0.000003111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005060 -0.000007116 0.000003292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002657 -0.000012636 0.000001130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003020 -0.000000090 0.000005788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000014352 0.000004858 0.000004853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001384 -0.000000828 0.000003673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005501 0.000002960 0.000000658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002644 0.000001264 -0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001486 0.000001099 -0.000003727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001816 -0.000000326 0.000003007</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.00608252"
                        y3="1.34469611"
                        z3="0.67002892"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.65146779"
                        y3="-2.63431308"
                        z3="-2.40127993"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.27634325"
                        y3="-1.18395342"
                        z3="-1.27463414"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.0544358"
                        y3="1.28513065"
                        z3="-0.71428616"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.58480279"
                        y3="1.01985435"
                        z3="1.56188022"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.36687918"
                        y3="3.19019491"
                        z3="0.83615738"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.61479982"
                        y3="2.21223188"
                        z3="2.53943389"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.87269386"
                        y3="-1.1053207"
                        z3="0.23888052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.57147029"
                        y3="-0.25257727"
                        z3="0.29587863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.1941881"
                        y3="-1.66142283"
                        z3="-1.17649218"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.54135915"
                        y3="0.95347935"
                        z3="-0.67152844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.0910664"
                        y3="-0.33546471"
                        z3="0.80653915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.38386909"
                        y3="1.92494197"
                        z3="-0.41341945"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.09089197"
                        y3="-2.55744259"
                        z3="-1.78052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.27123894"
                        y3="0.90832554"
                        z3="0.35443037"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0762551"
                        y3="0.3908598"
                        z3="-0.10279998"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.24407854"
                        y3="1.00420952"
                        z3="0.43261732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21210925"
                        y3="-0.72251157"
                        z3="-0.96114379"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.52113659"
                        y3="0.52118164"
                        z3="0.06689909"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.49107828"
                        y3="-1.21288835"
                        z3="-1.31597699"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.65112515"
                        y3="-0.58193081"
                        z3="-0.80873522"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.11742945"
                        y3="2.15431008"
                        z3="1.40061324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6969744"
                        y3="-1.98137009"
                        z3="0.90050658"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.43728061"
                        y3="0.11449033"
                        z3="1.33337468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.69988099"
                        y3="-0.90023635"
                        z3="0.08497275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.13553764"
                        y3="-2.24401147"
                        z3="-1.11000516"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.40834816"
                        y3="-0.81864083"
                        z3="-1.86526782"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47141859"
                        y3="1.54924769"
                        z3="-0.56745323"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.49921997"
                        y3="0.61071029"
                        z3="-1.72251774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.88297813"
                        y3="0.05377559"
                        z3="1.82081573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.9768273"
                        y3="-0.9945619"
                        z3="0.87156804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.36894639"
                        y3="0.52261144"
                        z3="0.16446574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.40939586"
                        y3="2.78390768"
                        z3="-1.10404951"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.367988"
                        y3="2.27050682"
                        z3="0.63565906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.1604914"
                        y3="-1.98992033"
                        z3="-1.96679624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.41436622"
                        y3="-2.99080951"
                        z3="-2.74474882"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.84304631"
                        y3="-3.39416096"
                        z3="-1.1002275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.2429805"
                        y3="3.91252417"
                        z3="1.51032351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.97009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16Cl4O4)]</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="0.24835"
                        y3="-1.58876"
                        z3="-1.57406"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.00608"
                        y3="1.3447"
                        z3="0.67003"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.65147"
                        y3="-2.63431"
                        z3="-2.40128"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.27634"
                        y3="-1.18395"
                        z3="-1.27463"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.05444"
                        y3="1.28513"
                        z3="-0.71429"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.5848"
                        y3="1.01985"
                        z3="1.56188"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.36688"
                        y3="3.1902"
                        z3="0.83616"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.6148"
                        y3="2.21223"
                        z3="2.53943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.87269"
                        y3="-1.10532"
                        z3="0.23888"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.57147"
                        y3="-0.25258"
                        z3="0.29588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.19419"
                        y3="-1.66142"
                        z3="-1.17649"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.54136"
                        y3="0.95348"
                        z3="-0.67153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.09107"
                        y3="-0.33547"
                        z3="0.80654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.38387"
                        y3="1.92494"
                        z3="-0.41342"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.09089"
                        y3="-2.55744"
                        z3="-1.78052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.27124"
                        y3="0.90833"
                        z3="0.35443"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.07625"
                        y3="0.39086"
                        z3="-0.1028"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.24408"
                        y3="1.00421"
                        z3="0.43262"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21211"
                        y3="-0.72251"
                        z3="-0.96114"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.52114"
                        y3="0.52118"
                        z3="0.0669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.49108"
                        y3="-1.21289"
                        z3="-1.31598"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.65113"
                        y3="-0.58193"
                        z3="-0.80874"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.11743"
                        y3="2.15431"
                        z3="1.40061"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.69697"
                        y3="-1.98137"
                        z3="0.90051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.43728"
                        y3="0.11449"
                        z3="1.33338"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.69988"
                        y3="-0.90024"
                        z3="0.08497"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.13554"
                        y3="-2.24401"
                        z3="-1.11001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.40835"
                        y3="-0.81864"
                        z3="-1.86527"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.47142"
                        y3="1.54925"
                        z3="-0.56745"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.49922"
                        y3="0.61071"
                        z3="-1.72252"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.88298"
                        y3="0.05378"
                        z3="1.82082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.97683"
                        y3="-0.99456"
                        z3="0.87157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.36895"
                        y3="0.52261"
                        z3="0.16447"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4094"
                        y3="2.78391"
                        z3="-1.10405"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.36799"
                        y3="2.27051"
                        z3="0.63566"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.16049"
                        y3="-1.98992"
                        z3="-1.9668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.41437"
                        y3="-2.99081"
                        z3="-2.74475"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.84305"
                        y3="-3.39416"
                        z3="-1.10023"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.24298"
                        y3="3.91252"
                        z3="1.51032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="C15H16Cl4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.97009999999983</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/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/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-15743.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=000270455-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000346 0.000083 0.083284 0.026664</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">-2.244343e-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">2594.9676170509</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="0.248347"
                                 y3="-1.588755"
                                 z3="-1.574063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.006083"
                                 y3="1.344696"
                                 z3="0.670029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.651468"
                                 y3="-2.634313"
                                 z3="-2.40128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.276343"
                                 y3="-1.183953"
                                 z3="-1.274634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.054436"
                                 y3="1.285131"
                                 z3="-0.714286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.584803"
                                 y3="1.019854"
                                 z3="1.56188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.366879"
                                 y3="3.190195"
                                 z3="0.836157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.6148"
                                 y3="2.212232"
                                 z3="2.539434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.872694"
                                 y3="-1.105321"
                                 z3="0.238881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.57147"
                                 y3="-0.252577"
                                 z3="0.295879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.194188"
                                 y3="-1.661423"
                                 z3="-1.176492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.541359"
                                 y3="0.953479"
                                 z3="-0.671528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.091066"
                                 y3="-0.335465"
                                 z3="0.806539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.383869"
                                 y3="1.924942"
                                 z3="-0.413419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.090892"
                                 y3="-2.557443"
                                 z3="-1.78052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.271239"
                                 y3="0.908326"
                                 z3="0.35443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.076255"
                                 y3="0.39086"
                                 z3="-0.1028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.244079"
                                 y3="1.00421"
                                 z3="0.432617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.212109"
                                 y3="-0.722512"
                                 z3="-0.961144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.521137"
                                 y3="0.521182"
                                 z3="0.066899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.491078"
                                 y3="-1.212888"
                                 z3="-1.315977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.651125"
                                 y3="-0.581931"
                                 z3="-0.808735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.117429"
                                 y3="2.15431"
                                 z3="1.400613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.696974"
                                 y3="-1.98137"
                                 z3="0.900507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.437281"
                                 y3="0.11449"
                                 z3="1.333375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.699881"
                                 y3="-0.900236"
                                 z3="0.084973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.135538"
                                 y3="-2.244011"
                                 z3="-1.110005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.408348"
                                 y3="-0.818641"
                                 z3="-1.865268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.471419"
                                 y3="1.549248"
                                 z3="-0.567453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.49922"
                                 y3="0.61071"
                                 z3="-1.722518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.882978"
                                 y3="0.053776"
                                 z3="1.820816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.976827"
                                 y3="-0.994562"
                                 z3="0.871568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.368946"
                                 y3="0.522611"
                                 z3="0.164466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.409396"
                                 y3="2.783908"
                                 z3="-1.10405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.367988"
                                 y3="2.270507"
                                 z3="0.635659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.160491"
                                 y3="-1.98992"
                                 z3="-1.966796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.414366"
                                 y3="-2.99081"
                                 z3="-2.744749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.843046"
                                 y3="-3.394161"
                                 z3="-1.100227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.24298"
                                 y3="3.912524"
                                 z3="1.510324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H16Cl4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.97009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.422625 0.000000 3.191615 5.550645 0.000000 5.547587 3.201378 3.203567 0.000000 3.106158 6.216894 5.651700 6.818294 0.000000 4.092943 5.670884 6.287529 6.874272 2.339200 0.000000 5.590749 4.083781 6.786462 6.234783 3.449045 3.007676 0.000000 6.290149 3.156822 6.921055 5.758906 4.990942 3.551737 2.326988 0.000000 4.990497 10.187183 8.119192 10.261572 4.604550 4.965149 7.598715 8.506543 0.000000 4.040446 8.733023 7.188344 9.034255 3.117762 3.484540 6.044160 7.027002 1.556793 0.000000 4.962327 10.793142 8.000059 10.481871 5.102290 5.994527 8.404556 9.475949 1.554313 2.604983 0.000000 4.256930 8.660923 7.363111 9.093086 2.509304 3.705906 5.600608 7.056418 2.615331 1.546400 3.134413 0.000000 6.432369 11.224451 9.592013 11.587459 5.505169 5.720696 8.249370 9.235030 1.548982 2.572160 2.548522 3.216685 0.000000 4.272425 7.491458 7.077642 8.311785 1.505746 2.820927 4.150954 5.812793 3.975203 2.579746 4.619761 1.533018 4.510105 0.000000 3.968140 10.197393 6.771312 9.480901 5.012215 6.021740 8.346832 9.293982 2.607269 3.145416 1.544333 3.722690 3.953575 4.987451 0.000000 3.155158 5.304729 5.355973 6.148752 1.377510 1.252476 2.849986 3.847549 5.024093 3.498950 5.760448 3.427581 5.968401 2.467044 5.582053 0.000000 2.799654 4.117113 4.112904 4.636159 2.390289 2.434319 2.966880 3.558921 6.143720 4.708960 6.684545 4.686401 7.261194 3.797677 6.181152 1.514124 0.000000 4.118546 2.793020 4.629880 4.110643 3.503499 3.045990 2.389739 2.456711 7.425370 5.951371 8.063662 5.890077 8.450396 4.793895 7.597052 2.518359 1.423616 0.000000 1.805264 4.618259 2.792979 4.102341 3.037893 3.553925 4.308540 4.778526 6.213810 4.968257 6.478315 5.048592 7.524020 4.498897 5.670994 2.567234 1.412377 2.447264 0.000000 4.620996 1.801945 4.099437 2.790689 4.704225 4.397998 3.515141 3.129621 8.551695 7.138362 9.070098 7.114141 9.678603 6.088542 8.416286 3.822914 2.454227 1.413486 2.816959 0.000000 2.777109 4.100086 1.795566 2.785722 4.378676 4.767415 5.028185 5.158580 7.526905 6.346240 7.699607 6.441953 8.884151 5.867342 6.733941 3.862668 2.458766 2.834451 1.414969 2.445479 0.000000 4.099427 2.781105 2.783484 1.794666 5.063314 5.111616 4.706632 4.482360 8.603890 7.313995 8.918526 7.355823 9.878266 6.546895 8.048965 4.354166 2.841588 2.456945 2.447813 1.414387 1.414606 0.000000 5.334429 3.087645 6.137630 5.317865 3.910115 2.935141 1.398211 1.244044 7.799784 6.275119 8.640662 6.144725 8.598331 4.858498 8.418044 2.890106 2.540482 1.508571 3.830614 2.533041 4.342522 3.836725 0.000000 5.105676 10.259881 8.082557 10.238856 5.152249 5.133684 7.969915 8.586875 1.111795 2.149665 2.159517 3.524213 2.159010 4.726111 2.808398 5.313725 6.321730 7.570391 6.322004 8.631050 7.561181 8.635433 7.986867 0.000000 4.639347 8.558261 7.653524 9.187759 3.352800 3.001421 5.726006 6.517882 2.178593 1.108667 3.541189 2.175861 2.742734 2.727398 4.154850 3.407687 4.744574 5.820723 5.251877 7.084415 6.627702 7.437684 5.917786 2.483310 0.000000 3.039157 8.047602 6.150237 8.096245 2.849936 3.215829 5.816738 6.630058 2.187890 1.106169 2.896941 2.171782 3.512799 2.886155 2.856801 3.040034 3.995171 5.309474 4.053346 6.381365 5.385765 6.421473 5.853856 2.412950 1.769727 0.000000 5.941694 11.839893 8.889949 11.462192 6.199116 6.971545 9.465960 10.475921 2.170457 3.537904 1.109040 4.140769 2.705119 5.651586 2.174490 6.817023 7.743834 9.118586 7.505001 10.113494 8.690463 9.931367 9.682969 2.486082 4.337421 3.877814 0.000000 5.225274 10.934721 8.279167 10.707237 4.970630 6.196127 8.322990 9.641499 2.190104 2.892249 1.109305 2.837441 2.799663 4.333888 2.183187 5.856566 6.827830 8.195285 6.682599 9.233856 7.928309 9.123943 8.725923 3.083424 3.871325 3.338546 1.769437 0.000000 5.356740 9.560138 8.461715 10.148367 3.430319 4.463194 6.224833 7.765745 2.803200 2.191306 3.346899 1.109407 2.839587 2.126673 4.298982 4.347662 5.686339 6.811396 6.133382 8.083333 7.527685 8.400944 6.903065 3.830280 2.596367 3.092568 4.177615 2.858156 0.000000 3.927832 8.865844 6.987264 8.968385 2.729165 4.410045 6.072848 7.623014 2.945892 2.196454 2.886806 1.106276 3.742865 2.164475 3.223451 3.849954 4.858682 6.146945 4.955178 7.245374 6.274907 7.306492 6.609341 3.877338 3.096539 2.487755 3.933799 2.389182 1.777695 0.000000 6.780279 11.025536 9.893871 11.646640 5.590867 5.391754 7.960346 8.797021 2.206059 2.786100 3.521391 3.536159 1.106150 4.553771 4.795796 5.862777 7.228060 8.299366 7.660430 9.577686 9.031540 9.910488 8.282230 2.528912 2.494538 3.749053 3.732737 3.817539 3.151629 4.306703 0.000000 7.183775 12.210769 10.300698 12.441151 6.541150 6.737386 9.334392 10.250103 2.199985 3.532480 2.795900 4.240100 1.105988 5.591955 4.219572 6.989515 8.229272 9.445257 8.395923 10.637303 9.719786 10.767871 9.638505 2.484423 3.737867 4.349701 2.489080 3.159327 3.849522 4.626006 1.787901 0.000000 6.703886 11.415897 9.895306 11.857324 5.440373 5.971292 8.210369 9.444733 2.212345 2.905866 2.819260 2.979896 1.107145 4.263956 4.296421 6.112847 7.451161 8.630646 7.764646 9.890564 9.148972 10.127633 8.729780 3.099543 3.182384 3.936096 3.054988 2.615631 2.278222 3.435665 1.788705 1.780822 0.000000 4.900125 7.759382 7.526770 8.651220 2.057709 3.680789 4.264941 6.232522 4.795561 3.539839 5.246073 2.195196 5.189945 1.102472 5.640485 3.196355 4.344991 5.213780 5.042886 6.454632 6.327238 6.938732 5.211706 5.653241 3.758109 3.882148 6.258126 4.748845 2.462572 2.508587 5.298512 6.248306 4.732931 0.000000 4.926424 7.432041 7.646908 8.603389 2.125732 2.366805 3.851656 5.334410 4.222227 2.815985 5.170239 2.195473 4.547703 1.104641 5.667047 2.516145 3.992644 4.787055 4.932042 6.169718 6.289153 6.815600 4.551661 4.855181 2.505714 3.235277 6.133730 5.004124 2.528263 3.097678 4.321302 5.653116 4.391449 1.814355 0.000000 2.965764 9.206815 5.863692 8.503460 4.090258 5.305135 7.428810 8.445009 2.929021 2.882180 2.206448 3.238268 4.360835 4.282787 1.105634 4.704859 5.205056 6.628075 4.662327 7.421974 5.741740 7.051358 7.508031 3.253042 3.923810 2.368402 3.106374 2.536743 4.025221 2.633949 5.092606 4.859163 4.598834 4.908962 5.054906 0.000000 4.548844 10.917975 7.083154 9.966735 5.804789 7.021256 9.189696 10.217799 3.559098 4.177776 2.198823 4.540683 4.740657 5.807119 1.105522 6.478709 6.968680 8.389918 6.323262 9.122043 7.272383 8.637302 9.290890 3.792984 5.218111 3.913730 2.488479 2.545546 5.035474 3.854010 5.680731 4.860963 4.962665 6.329231 6.579991 1.783029 0.000000 4.050416 10.193020 6.666995 9.385025 5.460867 6.098073 8.616649 9.294221 2.844675 3.448538 2.198586 4.379129 4.247937 5.558215 1.106491 5.777995 6.286554 7.664748 5.719409 8.421596 6.702658 8.009757 8.518626 2.593860 4.289254 2.988509 2.564851 3.109463 5.011586 4.067487 4.958032 4.412101 4.829153 6.342232 6.105535 1.785698 1.787051 0.000000 6.480862 4.632578 7.755357 7.070932 4.138865 3.422132 0.995797 2.414943 8.012291 6.480885 8.928886 6.033765 8.504643 4.561283 9.007792 3.557268 3.877123 3.259132 5.252872 4.332975 5.984611 5.601546 1.966727 8.390049 6.030026 6.382824 9.960501 8.832820 6.523541 6.621307 8.109600 9.594411 8.440632 4.631261 4.062062 8.143695 9.887731 9.277407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16Cl4O4</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="0.806123"
                                 y3="1.899518"
                                 z3="0.135894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.68947"
                                 y3="-1.409919"
                                 z3="-0.174258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.991722"
                                 y3="3.434288"
                                 z3="0.081608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.735914"
                                 y3="1.789923"
                                 z3="-0.086669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.369559"
                                 y3="-0.981739"
                                 z3="1.150349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.900312"
                                 y3="-2.067318"
                                 z3="-0.867864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.212564"
                                 y3="-3.255919"
                                 z3="0.912333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.394457"
                                 y3="-3.375219"
                                 z3="-1.088609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.358333"
                                 y3="0.118718"
                                 z3="-0.869692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.99215"
                                 y3="-0.510705"
                                 z3="-0.468473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.737569"
                                 y3="1.373851"
                                 z3="-0.035001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.87457"
                                 y3="-0.91574"
                                 z3="1.019302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.505057"
                                 y3="-0.921931"
                                 z3="-0.832066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.640094"
                                 y3="-1.769023"
                                 z3="1.332547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.716063"
                                 y3="2.52949"
                                 z3="-0.11238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.608717"
                                 y3="-1.247786"
                                 z3="0.033268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.688126"
                                 y3="-0.46642"
                                 z3="0.048597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.906801"
                                 y3="-1.192243"
                                 z3="-0.07262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.725356"
                                 y3="0.94491"
                                 z3="0.088206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.13712"
                                 y3="-0.497286"
                                 z3="-0.10857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.957096"
                                 y3="1.639561"
                                 z3="0.039064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.169159"
                                 y3="0.915471"
                                 z3="-0.048722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.882788"
                                 y3="-2.696796"
                                 z3="-0.179993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.247206"
                                 y3="0.451024"
                                 z3="-1.924828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.818568"
                                 y3="-1.4052"
                                 z3="-1.100052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.177691"
                                 y3="0.197688"
                                 z3="-0.710228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.722082"
                                 y3="1.738398"
                                 z3="-0.392504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.889957"
                                 y3="1.081575"
                                 z3="1.024202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.752545"
                                 y3="-1.523822"
                                 z3="1.319604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.870583"
                                 y3="-0.02043"
                                 z3="1.66911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.256263"
                                 y3="-1.815478"
                                 z3="-1.434762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.440341"
                                 y3="-0.490805"
                                 z3="-1.235283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.719261"
                                 y3="-1.258438"
                                 z3="0.200721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.603186"
                                 y3="-2.059874"
                                 z3="2.395321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.586047"
                                 y3="-2.661347"
                                 z3="0.683649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.744862"
                                 y3="2.246488"
                                 z3="0.333833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.082921"
                                 y3="3.421151"
                                 z3="0.428485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.529696"
                                 y3="2.824232"
                                 z3="-1.162483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.153929"
                                 y3="-4.242796"
                                 z3="0.792973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                        </bondArray>
                        <formula concise="C15H16Cl4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.97009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2952367 0.1064749 0.0819524</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= 17391 NPrTT= 84782 LenC2= 13752 LenP2D= 40856.</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= 294 RedAO= T EigKep= 2.08D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 273 273 273 274 274 MxSgAt= 39 MxSgA2= 39.</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">-2720.36645353239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.61799778083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.748455751558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.30264107764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.684643296802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.75994725620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.457306178563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.81191346137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051966205172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.85626222836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044348766986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86253011382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006267885467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86363219914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001102085315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86391080182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278602683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86392840886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017607033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86393699685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008587996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86393726551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433291416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395648654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433762629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004712128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433674444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000881852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433771451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000970073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433774459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433774603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433774628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433774636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2720.86433774642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-2720.86433775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.711519645263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161777546034e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.590423860281e+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">IVT=      281944 IEndB=      281944 NGot=   402653184 MDV=   402474611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474611 LenY=   402387734</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652496 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.48D+02 8.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.40D+02 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.21D-03 4.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 7.96D-07 7.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.20D-10 7.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.97D-14 1.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.97D-14 1.00D-09 XBig12= 1.53D-16 1.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.23D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 569 with 120 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 223.12 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">291.317 -0.731 246.704 11.736 5.038 131.331</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">464.497 9.238 457.356 37.288 37.022 254.247</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">PT5665.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T01:00:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-100.74121 -100.74061 -100.73796 -100.73555 -18.83184 -18.82503 -18.79072 -18.78275 -10.06700 -10.05803 -10.02022 -10.01945 -10.01714 -10.01711 -9.98325 -9.98294 -9.96643 -9.90789 -9.90137 -9.89130 -9.89056 -9.88255 -9.88217 -9.22005 -9.21944 -9.21687 -9.21441 -7.04661 -7.04603 -7.04334 -7.04095 -7.03200 -7.03138 -7.03089 -7.03028 -7.02877 -7.02789 -7.02631 -7.02533 -1.04064 -1.02877 -0.96154 -0.95284 -0.88634 -0.84167 -0.82612 -0.79720 -0.78832 -0.74616 -0.73089 -0.71529 -0.70010 -0.66036 -0.64549 -0.63044 -0.60739 -0.57311 -0.56882 -0.55655 -0.52740 -0.51190 -0.50251 -0.48831 -0.47856 -0.45502 -0.44118 -0.43427 -0.43239 -0.42656 -0.42180 -0.41408 -0.41079 -0.41067 -0.39831 -0.39568 -0.38691 -0.37558 -0.36799 -0.36217 -0.35851 -0.35567 -0.35060 -0.33719 -0.33241 -0.32672 -0.31983 -0.31546 -0.31275 -0.30816 -0.30318 -0.30241 -0.29960 -0.29700 -0.28946 -0.28044 -0.27639 -0.27444 -0.26850 -0.26488 -0.26332 -0.25598 -0.24878 -0.24535</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.11430 -0.10048 -0.09740 -0.06276 -0.05678 -0.04555 -0.00751 -0.00390 0.02256 0.03582 0.05703 0.07502 0.08360 0.08671 0.09521 0.11651 0.12076 0.12894 0.13385 0.14128 0.14587 0.14821 0.15581 0.15781 0.16311 0.16699 0.16871 0.17675 0.18169 0.18610 0.19227 0.19657 0.20879 0.21321 0.22390 0.22697 0.23023 0.23117 0.23318 0.23678 0.24025 0.24903 0.26033 0.26761 0.27866 0.28301 0.28669 0.29895 0.30171 0.30611 0.31618 0.32101 0.32678 0.32964 0.33445 0.33733 0.33909 0.34373 0.34995 0.35820 0.36471 0.37169 0.37908 0.38742 0.39066 0.39999 0.40611 0.41521 0.42844 0.42946 0.43823 0.44433 0.44675 0.46558 0.47345 0.48279 0.49061 0.49280 0.50102 0.50988 0.51842 0.52772 0.53571 0.55707 0.56682 0.58254 0.58727 0.58984 0.60859 0.61585 0.63178 0.64272 0.64782 0.66543 0.67059 0.68014 0.68734 0.69334 0.70350 0.71512 0.71906 0.73381 0.76120 0.76427 0.78041 0.80803 0.81776 0.82117 0.83004 0.84209 0.85037 0.86350 0.87826 0.89461 0.91957 0.92386 0.93249 0.94127 0.95363 0.96693 0.97159 0.98908 0.99758 1.00932 1.03238 1.04635 1.05419 1.06499 1.08821 1.09421 1.10085 1.11380 1.11976 1.12655 1.13712 1.14943 1.16397 1.17342 1.18984 1.21085 1.23122 1.25647 1.26547 1.28225 1.30602 1.35998 1.37716 1.44031 1.58381 1.64421 1.74702 1.75897 5.81280 5.81770 5.84799 5.85061 5.86240 5.86909 5.88054 5.88171 5.89547 5.91565 5.95080 6.00056 8.66792 8.81816 8.89542 8.94230 22.18954 22.45370 22.46694 22.50656 22.52194 22.52823 22.54926 22.60213 22.62894 22.63978 22.64345 22.66662 22.66763 22.68602 22.76931 41.42906 41.49979 41.51449 41.55120 217.55591 217.72690 217.81465 217.85894</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.041430 0.060106 0.068847 0.072179 -0.233469 -0.222473 -0.411043 -0.180534 -0.026465 -0.380587 -0.373419 -0.381366 -0.732291 -0.325847 -0.709827 0.154996 0.417008 0.387160 -0.317526 -0.368739 -0.099044 -0.095683 0.067117 0.194721 0.205389 0.218343 0.194879 0.198767 0.208346 0.230337 0.216225 0.216098 0.201649 0.230118 0.233772 0.218801 0.215805 0.213317 0.392902</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.041430 0.060106 0.068847 0.072179 -0.233469 -0.222473 -0.018141 -0.180534 0.168256 0.043146 0.020227 0.057317 -0.098319 0.138043 -0.061903 0.154996 0.417008 0.387160 -0.317526 -0.368739 -0.099044 -0.095683 0.067117</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20781486e+00 -1.49365600e-01 9.95476792e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91316954e+02 -7.31082160e-01 2.46703903e+02 1.17355721e+01 5.03808242e+00 1.31331260e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9516 -0.0020 -0.0018 -0.0012 3.1416 4.2343 12.0749 27.0261 29.6018</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">11.7403 26.9959 29.5679 38.6151 49.0091 55.7901 59.6157 77.9017 91.4000 110.7414 119.9451 135.6374 150.7522 167.1925 185.2586 191.9957 201.4164 204.3185 210.6891 220.5816 235.5715 244.9754 254.3926 273.3957 288.1734 292.1881 322.8547 327.2227 350.3286 355.4491 387.8176 413.1319 433.6471 462.5406 523.4988 546.2987 557.4490 578.0828 613.8443 632.4278 647.0192 675.2401 702.2866 732.2319 750.9917 757.8712 770.2350 791.9055 800.2977 820.2763 848.7297 875.8923 881.9510 930.5351 950.8999 966.1379 1015.1619 1018.6730 1028.7206 1053.5329 1059.8135 1080.7105 1123.6882 1147.0996 1164.8741 1182.6488 1209.4502 1220.4672 1234.8883 1258.1367 1278.6704 1288.1392 1295.8514 1316.8445 1336.3237 1337.8068 1339.4765 1351.7091 1359.7332 1373.6338 1383.6705 1387.0284 1390.6322 1448.2596 1457.3814 1469.0858 1471.5823 1474.8872 1480.7436 1485.2200 1492.3006 1523.2435 1552.6113 1616.0178 1665.1155 2951.0318 2966.7434 2970.2575 2975.2481 2980.3386 2986.3816 3014.1634 3023.2323 3033.0087 3054.6722 3060.9222 3067.7172 3069.8016 3072.4117 3103.2189 3516.8647</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">6.8665 3.8849 5.6172 9.1524 5.9462 14.7684 4.5744 28.1654 3.9356 6.8276 4.6889 1.6397 6.1016 5.3184 1.8167 7.8553 6.2829 1.7901 23.3102 28.5865 2.0371 1.6752 10.2018 8.1989 3.0412 13.6003 3.5470 10.8326 20.3773 2.1968 10.1704 8.4187 2.6742 2.8597 3.8293 2.7635 4.2896 3.7328 5.1148 2.4768 9.6673 7.7114 7.6655 1.8479 3.8721 6.5873 3.3873 1.6422 2.3821 5.3266 9.9728 1.9962 4.7210 2.1016 1.5361 1.5189 4.1168 1.5731 1.7940 2.7079 2.0670 4.3525 2.1367 2.1570 4.2937 2.1297 1.2843 6.4087 1.3682 1.2343 2.7660 1.1273 1.3003 1.2671 2.4226 2.8660 5.3456 1.5880 1.4852 1.5337 4.5688 1.2272 1.2132 1.0800 1.1059 1.0626 1.0587 1.0537 1.0555 1.0648 1.0664 11.8936 11.9599 10.1960 10.1524 1.0802 1.0540 1.0428 1.0370 1.0606 1.0642 1.1004 1.0674 1.0873 1.0999 1.0985 1.0995 1.0996 1.0990 1.1087 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0006 0.0017 0.0029 0.0080 0.0084 0.0271 0.0096 0.1007 0.0194 0.0493 0.0397 0.0178 0.0817 0.0876 0.0367 0.1706 0.1502 0.0440 0.6096 0.8195 0.0666 0.0592 0.3890 0.3611 0.1488 0.6841 0.2178 0.6834 1.4735 0.1635 0.9012 0.8466 0.2963 0.3605 0.6183 0.4859 0.7854 0.7350 1.1355 0.5837 2.3845 2.0716 2.2275 0.5838 1.2867 2.2292 1.1840 0.6068 0.8989 2.1116 4.2326 0.9023 2.1636 1.0722 0.8183 0.8353 2.4996 0.9618 1.1186 1.7709 1.3679 2.9951 1.5896 1.6722 3.4327 1.7550 1.1069 5.6244 1.2293 1.1511 2.6645 1.1020 1.2864 1.2946 2.5489 3.0221 5.6509 1.7095 1.6179 1.7051 5.1536 1.3910 1.3823 1.3347 1.3840 1.3511 1.3508 1.3505 1.3635 1.3838 1.3992 16.2593 16.9865 15.6882 16.5846 5.5422 5.4656 5.4206 5.4084 5.5506 5.5920 5.8902 5.7478 5.8932 6.0471 6.0637 6.0964 6.1055 6.1122 6.2906 7.7541</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0442 0.1190 0.1317 0.2095 0.3724 0.3480 0.1443 0.0331 0.7092 1.5509 0.4594 0.1002 2.8953 0.4040 0.3185 1.0713 0.0527 0.7632 0.0641 0.0181 0.0697 0.1592 0.6134 0.9942 1.1769 0.3917 12.9246 3.6427 0.5984 0.0844 2.4397 3.3702 0.9208 2.1828 18.4873 14.1563 51.3311 22.3748 103.8434 73.8751 12.7173 9.0960 17.5523 3.7610 4.9176 3.9592 5.4211 5.1159 16.7632 17.5600 12.0158 6.5782 1.8913 2.1916 20.8203 10.7412 70.6773 20.9664 20.0111 4.6907 13.9426 291.6379 0.7811 5.7971 165.5430 0.2696 5.6974 354.3894 40.3381 7.4581 99.4165 1.1358 2.9435 8.5733 14.3376 1.2778 49.4731 2.0487 12.9691 8.3393 40.9770 11.6558 14.7598 3.9303 18.0502 7.1305 1.4009 14.8372 7.9682 28.5782 1.4121 36.2780 19.0750 138.2550 247.3547 14.9957 15.4788 63.4770 19.2243 14.4349 43.5838 22.8115 31.2168 2.0994 50.3991 42.7529 33.5656 64.2462 103.9546 14.7283 44.9341</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7,20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,12,10,14,9,18,17,20,19,22,21,23,16,2,1,4,3,7,8,6,5/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:39ClClClClOO1OO1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s9;s5s12;s11;s5s6;s16;s17;s1s17;s2s18;s3s19;s4s20s21;s7s8s18;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
