<?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">000020036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.2271"
                        y3="-1.8959"
                        z3="0.7218"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.0369"
                        y3="1.2722"
                        z3="1.2548"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.7784"
                        y3="0.5585"
                        z3="-1.5571"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.4050"
                        y3="0.5683"
                        z3="-0.9202"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-0.1405"
                        y3="-1.0500"
                        z3="-0.8080"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6083"
                        y3="0.1837"
                        z3="0.3742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.6535"
                        y3="1.2902"
                        z3="0.4498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2503"
                        y3="-1.1696"
                        z3="0.0936"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1247"
                        y3="-0.5099"
                        z3="0.4099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8905"
                        y3="0.7526"
                        z3="-0.0189"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.0865"
                        y3="0.1462"
                        z3="1.3373"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.3711"
                        y3="1.0838"
                        z3="1.2518"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.1933"
                        y3="2.2605"
                        z3="0.6679"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.2208"
                        y3="1.3799"
                        z3="-0.4837"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.0671"
                        y3="-1.3480"
                        z3="0.8034"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5580"
                        y3="-2.0068"
                        z3="0.2203"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6845"
                        y3="-1.2208"
                        z3="-0.9115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6083"
                        y3="-0.3305"
                        z3="1.3587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2123"
                        y3="1.5982"
                        z3="-0.1536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Cl 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.54249999999996</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/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8521.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=000020036.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020036</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 32 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">9 10 10 5 6 9 7 8 11 12 13 14 15 16 17 10 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7982 1.7907 1.7866 2.0568 1.8087 1.8373 1.524 1.5239 1.096 1.0958 1.0958 1.096 1.0967 1.0937 1.0961 1.5376 1.095 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 4 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 1 1 1 5 5 10 2 2 2 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">6 9 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 18 10 18 18 3 9 19 9 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">101.693 103.1924 109.7182 109.7146 108.6272 111.406 107.925 109.3893 110.4068 111.3917 111.8486 107.2254 107.4465 108.3254 109.8184 113.0644 112.1615 105.7791 106.909 108.7366 108.0928 112.0802 105.3727 113.5451 107.3239 109.9982 109.011 111.023 105.1043 113.4786 106.6481 111.1488</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">6 5 5 5 4 4 4 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">5 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">9 7 8 11 1 10 18 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 19 2 3 19 2 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-89.9997 179.9984 -57.2988 62.2349 174.9846 -60.0043 61.778 -178.256 -59.2387 62.1523 60.0487 179.0661 -59.543 -60.056 58.9614 -179.6477 -172.9224 69.1981 -54.1969 -51.225 -169.1046 67.5004 68.0117 -49.8678 -173.2628 -60.4148 62.7752 -177.0299 176.7424 -60.0676 60.1274 56.4615 179.6515 -60.1536</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 21553 LenC2= 4152 LenP2D= 12207.</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= 158 RedAO= T EigKep= 6.62D-03 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 10 out of a maximum of 94</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="51">0.00152 0.00404 0.00444 0.00709 0.00771 0.02084 0.04009 0.04833 0.05041 0.05424 0.05494 0.05720 0.05788 0.05846 0.05981 0.07016 0.07876 0.11433 0.12878 0.14985 0.15434 0.16002 0.16004 0.16036 0.16088 0.16300 0.16628 0.17232 0.19919 0.21843 0.22750 0.23916 0.24701 0.25211 0.25611 0.26165 0.26729 0.27289 0.28036 0.28900 0.30009 0.30468 0.34044 0.34128 0.34135 0.34145 0.34208 0.34286 0.34374 0.34530 0.34724</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.01605051D-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">0.00228133 0.00000258 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">3.52593 3.54920 3.49951 4.29298 3.64886 3.59291 2.91250 2.89637 2.08678 2.09001 2.08643 2.08874 2.09242 2.08638 2.08708 2.88194 2.07855 2.07730 1.76991 1.70937 1.82967 1.93663 1.84140 1.98404 1.92952 1.93469 1.90368 1.95632 1.93923 1.88701 1.87960 1.89575 1.91516 1.94180 1.93539 1.88323 1.89123 1.89555 1.87517 1.96632 1.86588 1.95258 1.88621 1.91391 1.92782 1.92028 1.83984 1.97893 1.86566 1.92552 -1.60564 3.01807 -1.11637 0.98010 2.71903 -1.39739 0.71131 -3.13173 -1.04262 1.08208 1.03359 3.12269 -1.03580 -1.15528 0.93382 3.05852 3.11868 1.03590 -1.07582 -1.10746 3.09294 0.98123 1.07864 -1.00414 -3.11585 -1.18686 0.98177 3.07362 2.98148 -1.13307 0.95878 0.88894 3.05757 -1.13376</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">-0.00002 -0.00002 0.00008 0.00001 0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">0.00006 -0.00001 0.00010 0.00017 0.00009 -0.00002 -0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00007 -0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00004 -0.00007 0.00001 -0.00003 -0.00008 0.00003 0.00001 0.00006 0.00004 -0.00005 -0.00006 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00036 -0.00006 -0.00009 -0.00019 -0.00013 0.00011 -0.00005 0.00003 0.00001 0.00004 -0.00014 0.00009 0.00078 -0.00004 -0.00001 -0.00001 -0.00119 -0.00114 -0.00121 -0.00002 0.00003 0.00000 0.00000 0.00005 0.00002 -0.00010 -0.00006 -0.00008 -0.00013 -0.00011 -0.00013 -0.00012 -0.00010 -0.00012 -0.00005 -0.00003 -0.00005 0.00024 0.00023 0.00015 -0.00005 -0.00006 -0.00014 0.00016 0.00015 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">-0.00008 -0.00008 0.00033 -0.00008 0.00010 0.00029 0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00021 -0.00004 -0.00002 0.00027 0.00009 -0.00009 0.00002 0.00002 -0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00009 0.00009 0.00005 0.00000 0.00007 -0.00001 -0.00009 -0.00017 -0.00001 0.00022 -0.00008 0.00009 0.00022 -0.00020 -0.00018 0.00018 -0.00039 0.00068 0.00062 0.00065 -0.00205 -0.00213 -0.00197 0.00069 0.00066 0.00069 0.00073 0.00071 0.00073 0.00069 0.00067 0.00069 0.00040 0.00031 0.00039 0.00029 0.00020 0.00028 0.00036 0.00027 0.00035 0.00033 0.00015 -0.00009 0.00036 0.00019 -0.00006 0.00035 0.00017 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">-0.00001 -0.00010 0.00043 0.00009 0.00018 0.00027 0.00003 0.00003 -0.00005 -0.00006 -0.00004 -0.00003 -0.00008 -0.00004 -0.00004 -0.00017 -0.00005 -0.00007 0.00023 0.00003 -0.00008 -0.00001 -0.00006 0.00002 0.00006 0.00006 0.00001 -0.00006 -0.00011 0.00004 0.00004 0.00009 -0.00005 -0.00003 -0.00006 0.00009 0.00005 0.00000 0.00043 -0.00007 -0.00018 -0.00036 -0.00014 0.00032 -0.00013 0.00013 0.00023 -0.00016 -0.00032 0.00027 0.00040 0.00065 0.00061 0.00064 -0.00324 -0.00326 -0.00318 0.00067 0.00069 0.00069 0.00073 0.00075 0.00075 0.00059 0.00061 0.00061 0.00027 0.00020 0.00026 0.00016 0.00010 0.00016 0.00031 0.00024 0.00030 0.00057 0.00038 0.00005 0.00032 0.00013 -0.00019 0.00051 0.00032 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">3.52591 3.54910 3.49994 4.29307 3.64904 3.59318 2.91253 2.89639 2.08674 2.08994 2.08639 2.08871 2.09234 2.08635 2.08704 2.88177 2.07850 2.07723 1.77014 1.70939 1.82959 1.93662 1.84134 1.98406 1.92958 1.93475 1.90369 1.95627 1.93912 1.88705 1.87964 1.89583 1.91511 1.94177 1.93533 1.88332 1.89128 1.89555 1.87560 1.96625 1.86570 1.95222 1.88607 1.91423 1.92769 1.92041 1.84007 1.97878 1.86534 1.92579 -1.60525 3.01871 -1.11576 0.98074 2.71578 -1.40066 0.70813 -3.13105 -1.04193 1.08276 1.03432 3.12344 -1.03505 -1.15469 0.93443 3.05913 3.11895 1.03610 -1.07555 -1.10730 3.09304 0.98139 1.07895 -1.00389 -3.11555 -1.18630 0.98215 3.07368 2.98180 -1.13294 0.95859 0.88945 3.05790 -1.13376</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">0.000080 0.000019 0.007560 0.002281</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.177233e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">9 10 10 5 6 9 7 8 11 12 13 14 15 16 17 10 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8658 1.8782 1.8519 2.2717 1.9309 1.9013 1.5412 1.5327 1.1043 1.106 1.1041 1.1053 1.1073 1.1041 1.1044 1.5251 1.0999 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 4 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 1 1 1 5 5 10 2 2 2 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">6 9 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 18 10 18 18 3 9 19 9 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">101.4084 97.9395 104.8326 110.9607 105.5044 113.6772 110.5532 110.8496 109.0727 112.0891 111.1095 108.1174 107.6933 108.6182 109.7309 111.2569 110.8897 107.901 108.3594 108.6068 107.4393 112.6619 106.9068 111.8748 108.0719 109.6588 110.4562 110.024 105.4149 113.3846 106.8943 110.324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 5 5 5 4 4 4 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">5 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">9 7 8 11 1 10 18 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 19 2 3 19 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">-91.9967 172.9224 -63.9633 56.1558 155.7888 -80.0647 40.7551 -179.4346 -59.738 61.9984 59.2201 178.9168 -59.3469 -66.1925 53.5042 175.2405 178.6872 59.3527 -61.6397 -63.4529 177.2125 56.2201 61.8017 -57.5329 -178.5253 -68.0022 56.2514 176.1057 170.8264 -64.9199 54.9343 50.9324 175.1861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.2271"
                                 y3="-1.8959"
                                 z3="0.7218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.0369"
                                 y3="1.2722"
                                 z3="1.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.7784"
                                 y3="0.5585"
                                 z3="-1.5571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.4050"
                                 y3="0.5683"
                                 z3="-0.9202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-0.1405"
                                 y3="-1.0500"
                                 z3="-0.8080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6083"
                                 y3="0.1837"
                                 z3="0.3742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.6535"
                                 y3="1.2902"
                                 z3="0.4498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.2503"
                                 y3="-1.1696"
                                 z3="0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1247"
                                 y3="-0.5099"
                                 z3="0.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8905"
                                 y3="0.7526"
                                 z3="-0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.0865"
                                 y3="0.1462"
                                 z3="1.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.3711"
                                 y3="1.0838"
                                 z3="1.2518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.1933"
                                 y3="2.2605"
                                 z3="0.6679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.2208"
                                 y3="1.3799"
                                 z3="-0.4837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.0671"
                                 y3="-1.3480"
                                 z3="0.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.5580"
                                 y3="-2.0068"
                                 z3="0.2203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.6845"
                                 y3="-1.2208"
                                 z3="-0.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6083"
                                 y3="-0.3305"
                                 z3="1.3587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2123"
                                 y3="1.5982"
                                 z3="-0.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.54249999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">0.74385 1.22401 0.97437 1.01147 1.09110 0.91850 1.79475 1.79011 1.80267 0.22782 0.22827 0.22730 0.82347 0.76398 0.92293 0.75534 0.67658 0.93324 0.74384 1.22401 0.97430 1.01153 1.08887 0.91250 1.79418 1.80154 1.79225 0.22788 0.22734 0.22805 0.81627 0.90918 0.79124 0.75676 0.91659 0.69497 0.74385 1.22401 0.97424 1.01170 1.09028 0.91018 1.79759 1.80329 1.78697 0.22757 0.22705 0.22854 0.86018 0.93313 0.72364 0.82536 0.94084 0.58804 0.74111 1.22725 0.97869 1.00740 1.07958 0.92573 1.79567 1.79721 1.80273 0.21096 0.21073 0.21023 0.66749 0.68538 0.75484 0.53771 0.62876 0.67833 0.74115 1.22718 0.97955 1.00647 1.09222 0.89512 1.79451 1.79560 1.80420 0.21105 0.21095 0.20988 0.65411 0.66450 0.77565 0.49419 0.59765 0.68895 1.17432 0.81413 0.71909 0.67934 0.85760 0.89379 0.87890 0.12442 0.10710 0.17137 1.17421 0.81434 0.72579 0.67419 0.89087 0.89698 0.93653 0.15611 0.15807 0.22167 1.17422 0.81434 0.72531 0.66068 0.91533 0.87791 0.93118 0.18385 0.12300 0.22172 1.17444 0.81398 0.71366 0.83318 0.83756 0.80511 0.93965 0.12379 0.10976 0.27835 1.17448 0.81394 0.72600 0.82179 0.84982 0.95069 0.76297 0.18470 0.20189 0.08668 0.51713 0.20656 0.51100 0.25765 0.51277 0.25283 0.51070 0.25643 0.51314 0.26767 0.51169 0.23684 0.51033 0.25487 0.50721 0.13701 0.50523 0.13191</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0662 0.9173 2.0039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0819 -98.1142 -98.4611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6806 -2.4421 0.2646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4705 -0.5618 -0.9087 -0.6806 -2.4421 0.2646</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.1377 12.2779 26.4226 -37.1835 1.4242 11.5348 -36.3528 2.3827 7.9358 -1.6104</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3334.3356 -823.9428 -601.2349 -40.7863 -56.8559 -23.8592 3.2818 -48.7675 7.0032 -700.1486 -650.7581 -243.6609 5.1465 -12.7100 -1.3274</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.122874"
                                 y3="-1.761519"
                                 z3="1.172509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.101056"
                                 y3="1.582071"
                                 z3="1.203869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.306263"
                                 y3="0.044053"
                                 z3="-1.438168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.48956"
                                 y3="0.683063"
                                 z3="-0.878721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="0.014841"
                                 y3="-1.019165"
                                 z3="-0.883626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.759102"
                                 y3="0.066981"
                                 z3="0.439252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.725288"
                                 y3="1.250863"
                                 z3="0.640004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.450416"
                                 y3="-1.219796"
                                 z3="-0.024894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.20723"
                                 y3="-0.319597"
                                 z3="0.421632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.144591"
                                 y3="0.728538"
                                 z3="-0.168764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.169697"
                                 y3="-0.112113"
                                 z3="1.355744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.483199"
                                 y3="0.974514"
                                 z3="1.396578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.203229"
                                 y3="2.157696"
                                 z3="0.992321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.258882"
                                 y3="1.492571"
                                 z3="-0.29732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.1555"
                                 y3="-1.567502"
                                 z3="0.754842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.717462"
                                 y3="-2.025925"
                                 z3="-0.203497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.018789"
                                 y3="-1.047631"
                                 z3="-0.956071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.606874"
                                 y3="0.131579"
                                 z3="1.225277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.566695"
                                 y3="1.52392"
                                 z3="-0.660467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.54249999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.483880 0.000000 3.387645 3.063979 0.000000 4.820083 5.120464 4.870445 0.000000 3.036870 4.544093 3.503057 2.271746 0.000000 5.264481 6.100949 6.349322 1.930893 3.259522 0.000000 6.599924 6.857595 7.430875 2.761775 4.632822 1.541231 0.000000 5.726150 7.230636 7.017647 2.862665 3.575707 1.532692 2.573286 0.000000 1.865840 2.795499 2.827904 3.157360 1.901285 3.985165 5.181097 4.764810 0.000000 2.828404 1.878155 1.851861 3.703128 2.846283 4.985333 5.948311 5.926281 1.525058 0.000000 4.602204 5.538426 6.149510 2.467331 3.257258 1.104278 2.188573 2.184803 3.509879 4.652301 0.000000 7.153760 7.610991 8.341299 3.771446 5.422772 2.170852 1.105985 2.811089 5.916606 6.814573 2.556309 0.000000 6.615140 6.334043 7.262799 2.934621 4.895671 2.207764 1.104091 3.535998 5.090660 5.655952 2.520376 1.789320 0.000000 7.312749 7.512008 7.786601 2.943208 4.991721 2.196403 1.105315 2.843373 5.803381 6.450174 3.110036 1.785495 1.794427 0.000000 6.295241 7.923322 7.942563 3.852376 4.514088 2.172799 2.853323 1.107262 5.516082 6.768751 2.534295 2.642169 3.852312 3.237557 0.000000 5.039063 6.989525 6.488026 3.049965 2.990255 2.189776 3.530517 1.104067 4.324991 5.588187 2.528627 3.831540 4.378200 3.842472 1.787880 0.000000 6.539152 7.891316 7.421629 3.065662 4.034381 2.185429 2.813659 1.104436 5.453382 6.462343 3.104645 3.136830 3.838683 2.635189 1.793370 1.793565 0.000000 2.425873 2.885364 3.793191 3.020923 2.474304 3.457138 4.512535 4.455418 1.099923 2.159695 2.790297 5.162241 4.321609 5.276948 5.078227 4.212770 5.248388 0.000000 3.803057 2.415242 2.412658 3.177321 2.987529 4.695165 5.456269 5.753550 2.167651 1.099258 4.549983 6.413619 5.087785 5.836969 6.656088 5.582493 6.156126 2.532963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9312354 0.3039884 0.2914500</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= 152 153 153 153 153 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 21553 LenC2= 4100 LenP2D= 11963.</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= 158 RedAO= T EigKep= 7.50D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19.</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">-2371.34248129189</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.38402357367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041542281777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.48310388593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099080312260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.50416755750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021063671579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51411017116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009942613658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51437706992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266898754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51442463608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047566167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51442637084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001734758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471873138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292360538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471887936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471875237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000126991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471902527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471902818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471902820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.51471902821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2371.51471903</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.365407840721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.768499918379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959964466548e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   402653184 MDV=   323662168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662168 LenY=   323636763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.59976268e+00 3.60903944e-01 7.88400710e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">17 17 17 16 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014328705 -0.021308317 0.001594101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018845112 0.009781623 0.028808122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012131785 -0.005935226 -0.028758973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013261289 0.062984371 -0.027784065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027486400 -0.060822448 -0.018889900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024222318 -0.013822765 0.023173685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016561 0.008378079 -0.002619167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008852121 -0.007350665 0.006135407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148742 0.025369610 0.011726355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022447276 -0.003944908 0.002793448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494982 -0.000998279 0.005103891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002695290 -0.003073314 0.004337827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001993407 0.006348056 0.000289931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002427203 0.000257209 -0.005665004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005300466 -0.000029678 0.005107721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006229471 -0.003269268 -0.001910525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821857 0.001492111 -0.005891570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011524 0.006156641 0.003699292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007635821 -0.000212832 -0.001250577</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062984371</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016741151</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54318359802</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54322270877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039110752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54322237174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315542806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066943685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315557889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315528967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000289213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315575082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315575247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315575279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315575284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54315575284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-2371.54315575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.364395768266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.681903339619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.917426260678e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   402653184 MDV=   323662168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662168 LenY=   323636763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-100.716950 -100.715428 -100.715123 -88.133355 -88.120778 -10.036913 -10.019377 -9.960531 -9.914199 -9.904356 -9.195383 -9.194073 -9.193741 -7.732008 -7.719736 -7.021930 -7.020624 -7.020003 -7.007305 -7.006749 -7.005969 -7.005862 -7.005394 -7.005244 -5.756239 -5.751768 -5.744794 -5.739783 -5.738116 -5.728189 -0.848038 -0.791297 -0.764134 -0.756071 -0.720775 -0.665357 -0.641584 -0.616992 -0.553775 -0.526968 -0.470054 -0.441774 -0.431182 -0.423796 -0.408730 -0.390798 -0.384676 -0.366842 -0.360350 -0.331762 -0.330766 -0.317605 -0.300916 -0.292911 -0.287846 -0.280766 -0.274772 -0.271117 -0.269359 -0.232993 -0.229294 -0.121381 -0.079171 -0.061074 -0.027774 -0.016658 -0.003028 0.072256 0.089857 0.095888 0.106323 0.122375 0.135826 0.148034 0.149070 0.160988 0.169000 0.177469 0.196865 0.240560 0.243565 0.253416 0.270006 0.291094 0.302927 0.305151 0.309380 0.319134 0.321108 0.346975 0.352152 0.359662 0.413132 0.440590 0.447613 0.496382 0.515782 0.554641 0.566362 0.591319 0.597835 0.604948 0.623643 0.648702 0.666555 0.673514 0.694093 0.713977 0.733355 0.757988 0.770403 0.789907 0.847412 0.865747 0.898429 0.922200 0.940418 0.969582 0.997826 1.024333 1.053072 1.071428 1.091435 1.113020 1.129409 1.152575 1.204999 1.232595 5.071303 5.102570 5.118214 5.141210 5.170083 5.208601 5.844812 5.853632 5.858559 5.866933 5.894532 5.900431 5.902278 5.915203 5.935080 7.310325 7.330174 8.581442 8.651744 8.701137 22.395615 22.465149 22.540804 22.600571 22.615209 191.540227 191.552135 217.449634 217.523023 217.575567</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">137.017072 137.017030 137.017028 121.096376 121.096422 15.959296 15.958320 15.959983 15.957055 15.956966 21.398620 21.398308 21.398354 18.395779 18.395375 20.478970 20.478591 20.479046 20.498094 20.498797 20.497866 20.497554 20.498562 20.498387 17.455513 17.462014 17.453816 17.477718 17.463394 17.476497 2.057431 2.661980 1.728571 3.135606 2.324235 2.320070 1.371946 2.385904 1.919768 1.594794 1.255032 1.355924 1.762643 1.429734 1.354961 1.355891 1.855869 1.688743 1.214835 1.335352 1.197176 1.659966 1.770018 2.280086 2.273579 2.302935 2.405518 2.487520 2.514593 2.028065 1.932338 2.603807 2.751674 2.619910 2.532964 2.098193 2.193570 1.218950 1.072810 1.149925 1.442540 1.278742 0.988914 1.265697 1.412897 1.043612 1.009999 1.173256 1.282545 1.378364 1.498856 1.455428 1.504202 1.710100 1.555946 1.497742 1.625940 1.717200 1.314586 1.676682 2.227733 1.972159 2.642665 2.474480 2.625186 2.826501 2.763419 3.068215 2.902673 3.238674 2.634397 2.927358 2.810692 3.008999 3.098672 3.012905 2.979920 2.983305 3.282982 3.181712 3.272106 3.065155 3.184411 3.221313 3.163632 3.156658 3.187964 3.670929 3.440057 2.871301 2.923453 2.709227 2.603041 2.671391 2.771890 2.918949 2.569098 2.679990 13.830400 13.881266 13.871249 13.846714 13.855591 13.889861 16.531519 16.529949 16.528805 16.546429 16.533780 16.514659 16.551651 16.566040 16.526473 29.699416 29.659451 34.732865 34.756366 34.767281 57.407137 57.413583 57.380157 57.396209 57.373359 495.119178 495.123762 561.649040 561.729685 561.786510</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.364395768266D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT826.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T03:38:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl S S C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.090246 0.088712 0.103552 0.060215 0.157065 -0.420065 -0.648753 -0.627553 -0.629478 -0.572971 0.276313 0.231349 0.234400 0.232875 0.219191 0.251466 0.234796 0.355782 0.362857</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="56">-10.03691 -10.01938 -9.96053 -9.91420 -9.90436 -9.19538 -9.19407 -9.19374 -7.73201 -7.71974 -7.02193 -7.02062 -7.02000 -7.00731 -7.00675 -7.00597 -7.00586 -7.00539 -7.00524 -5.75624 -5.75177 -5.74479 -5.73978 -5.73812 -5.72819 -0.84804 -0.79130 -0.76413 -0.75607 -0.72077 -0.66536 -0.64158 -0.61699 -0.55378 -0.52697 -0.47005 -0.44177 -0.43118 -0.42380 -0.40873 -0.39080 -0.38468 -0.36684 -0.36035 -0.33176 -0.33077 -0.31761 -0.30092 -0.29291 -0.28785 -0.28077 -0.27477 -0.27112 -0.26936 -0.23299 -0.22929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.12138 -0.07917 -0.06107 -0.02777 -0.01666 -0.00303 0.07226 0.08986 0.09589 0.10632 0.12238 0.13583 0.14803 0.14907 0.16099 0.16900 0.17747 0.19686 0.24056 0.24356 0.25342 0.27001 0.29109 0.30293 0.30515 0.30938 0.31913 0.32111 0.34697 0.35215 0.35966 0.41313 0.44059 0.44761 0.49638 0.51578 0.55464 0.56636 0.59132 0.59784 0.60495 0.62364 0.64870 0.66655 0.67351 0.69409 0.71398 0.73336 0.75799 0.77040 0.78991 0.84741 0.86575 0.89843 0.92220 0.94042 0.96958 0.99783 1.02433 1.05307 1.07143 1.09144 1.11302 1.12941 1.15257 1.20500 1.23259 5.07130 5.10257 5.11821 5.14121 5.17008 5.20860 5.84481 5.85363 5.85856 5.86693 5.89453 5.90043 5.90228 5.91520 5.93508 7.31033 7.33017 8.58144 8.65174 8.70114 22.39562 22.46515 22.54080 22.60057 22.61521 191.54023 191.55214 217.44963 217.52302 217.57557</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-100.71695 -100.71543 -100.71512 -88.13335 -88.12078 -10.03691 -10.01938 -9.96053 -9.91420 -9.90436 -9.19538 -9.19407 -9.19374 -7.73201 -7.71974 -7.02193 -7.02062 -7.02000 -7.00731 -7.00675 -7.00597 -7.00586 -7.00539 -7.00524 -5.75624 -5.75177 -5.74479 -5.73978 -5.73812 -5.72819 -0.84804 -0.79130 -0.76413 -0.75607 -0.72077 -0.66536 -0.64158 -0.61699 -0.55378 -0.52697 -0.47005 -0.44177 -0.43118 -0.42380 -0.40873 -0.39080 -0.38468 -0.36684 -0.36035 -0.33176 -0.33077 -0.31761 -0.30092 -0.29291 -0.28785 -0.28077 -0.27477 -0.27112 -0.26936 -0.23299 -0.22929 -0.12138 -0.07917 -0.06107 -0.02777 -0.01666 -0.00303 0.07226 0.08986 0.09589 0.10632 0.12238 0.13583 0.14803 0.14907 0.16099 0.16900 0.17747 0.19686 0.24056 0.24356 0.25342 0.27001 0.29109 0.30293 0.30515 0.30938 0.31913 0.32111 0.34697 0.35215 0.35966 0.41313 0.44059 0.44761 0.49638 0.51578 0.55464 0.56636 0.59132 0.59784 0.60495 0.62364 0.64870 0.66655 0.67351 0.69409 0.71398 0.73336 0.75799 0.77040 0.78991 0.84741 0.86575 0.89843 0.92220 0.94042 0.96958 0.99783 1.02433 1.05307 1.07143 1.09144 1.11302 1.12941 1.15257 1.20500 1.23259 5.07130 5.10257 5.11821 5.14121 5.17008 5.20860 5.84481 5.85363 5.85856 5.86693 5.89453 5.90043 5.90228 5.91520 5.93508 7.31033 7.33017 8.58144 8.65174 8.70114 22.39562 22.46515 22.54080 22.60057 22.61521 191.54023 191.55214 217.44963 217.52302 217.57557</array>
                        <matrix cols="158"
                                dataType="xsd:double"
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               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79478598e+00 3.65416296e-01 5.17181851e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5619 0.9288 1.3145</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8375</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.2346 -97.8564 -98.5881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1939 -3.8970 0.2275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3251 -0.2967 -1.0284 -0.1939 -3.8970 0.2275</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-186.3753 7.4616 10.5039 -44.4420 -0.8862 6.4505 -43.7244 2.5973 0.0564 -1.5441</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3754.0714 -828.7135 -654.5441 -57.6556 -62.6900 -35.0204 -19.4719 -39.4209 -10.9397 -767.8445 -726.8013 -243.3696 -3.3743 -11.4860 -6.9130</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">-2371.5431558</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.619E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.226E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.985212,-0.2205891,-0.7646229,-0.1441561,-2.8973308,0.1691755</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H9Cl3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.794786 0.3654163 0.5171819</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.12287361"
                        y3="-1.76151909"
                        z3="1.17250894">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000904 0.000025961 0.000004997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001339 -0.000007938 -0.000020638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000048652 -0.000015278 -0.000060222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009471 0.000004017 -0.000010064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015345 0.000006456 -0.000061454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024386 -0.000006099 0.000049380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024029 0.000018908 0.000008348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011243 -0.000030892 -0.000006354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000084800 0.000050686 0.000042230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000128721 0.000025197 0.000094475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003364 -0.000000094 -0.000015049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014966 -0.000000027 -0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003252 -0.000017863 0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002317 -0.000019594 0.000009549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017133 0.000006260 -0.000013548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004629 0.000008667 -0.000000843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011014 -0.000001021 0.000010630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001538 -0.000035495 -0.000007088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027719 -0.000011850 -0.000019609</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.10105573"
                        y3="1.5820712"
                        z3="1.20386875"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.30626296"
                        y3="0.0440533"
                        z3="-1.43816832"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.48955999"
                        y3="0.68306301"
                        z3="-0.87872057"/>
                  <atom elementType="S"
                        id="a5"
                        x3="0.01484141"
                        y3="-1.01916507"
                        z3="-0.8836255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.75910187"
                        y3="0.06698129"
                        z3="0.43925247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.72528789"
                        y3="1.2508633"
                        z3="0.64000408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45041598"
                        y3="-1.21979634"
                        z3="-0.02489407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20722997"
                        y3="-0.31959742"
                        z3="0.42163224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.14459079"
                        y3="0.72853795"
                        z3="-0.16876411"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.16969748"
                        y3="-0.11211315"
                        z3="1.35574406"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.48319928"
                        y3="0.97451402"
                        z3="1.39657785"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.20322906"
                        y3="2.15769553"
                        z3="0.99232133"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.25888217"
                        y3="1.4925705"
                        z3="-0.29732013"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.15549951"
                        y3="-1.56750172"
                        z3="0.75484166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.71746208"
                        y3="-2.02592496"
                        z3="-0.20349692"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.01878877"
                        y3="-1.04763135"
                        z3="-0.95607092"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.60687433"
                        y3="0.13157904"
                        z3="1.22527652"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.56669531"
                        y3="1.52391996"
                        z3="-0.66046737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.54249999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H9Cl3S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.12287"
                        y3="-1.76152"
                        z3="1.17251"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.10106"
                        y3="1.58207"
                        z3="1.20387"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.30626"
                        y3="0.04405"
                        z3="-1.43817"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.48956"
                        y3="0.68306"
                        z3="-0.87872"/>
                  <atom elementType="S"
                        id="a5"
                        x3="0.01484"
                        y3="-1.01917"
                        z3="-0.88363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7591"
                        y3="0.06698"
                        z3="0.43925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.72529"
                        y3="1.25086"
                        z3="0.6400"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45042"
                        y3="-1.2198"
                        z3="-0.02489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20723"
                        y3="-0.3196"
                        z3="0.42163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.14459"
                        y3="0.72854"
                        z3="-0.16876"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.1697"
                        y3="-0.11211"
                        z3="1.35574"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.4832"
                        y3="0.97451"
                        z3="1.39658"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.20323"
                        y3="2.1577"
                        z3="0.99232"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.25888"
                        y3="1.49257"
                        z3="-0.29732"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.1555"
                        y3="-1.5675"
                        z3="0.75484"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.71746"
                        y3="-2.02592"
                        z3="-0.2035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.01879"
                        y3="-1.04763"
                        z3="-0.95607"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.60687"
                        y3="0.13158"
                        z3="1.22528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5667"
                        y3="1.52392"
                        z3="-0.66047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Cl 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.54249999999996</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/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22099.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=000020036-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">000020036</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 32 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000278 0.000080 0.110732 0.037967</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">-3.353731e-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">1028.5381265649</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.122874"
                                 y3="-1.761519"
                                 z3="1.172509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.101056"
                                 y3="1.582071"
                                 z3="1.203869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.306263"
                                 y3="0.044053"
                                 z3="-1.438168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.48956"
                                 y3="0.683063"
                                 z3="-0.878721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="0.014841"
                                 y3="-1.019165"
                                 z3="-0.883626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.759102"
                                 y3="0.066981"
                                 z3="0.439252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.725288"
                                 y3="1.250863"
                                 z3="0.640004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.450416"
                                 y3="-1.219796"
                                 z3="-0.024894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.20723"
                                 y3="-0.319597"
                                 z3="0.421632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.144591"
                                 y3="0.728538"
                                 z3="-0.168764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.169697"
                                 y3="-0.112113"
                                 z3="1.355744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.483199"
                                 y3="0.974514"
                                 z3="1.396578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.203229"
                                 y3="2.157696"
                                 z3="0.992321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.258882"
                                 y3="1.492571"
                                 z3="-0.29732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.1555"
                                 y3="-1.567502"
                                 z3="0.754842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.717462"
                                 y3="-2.025925"
                                 z3="-0.203497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.018789"
                                 y3="-1.047631"
                                 z3="-0.956071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.606874"
                                 y3="0.131579"
                                 z3="1.225277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.566695"
                                 y3="1.52392"
                                 z3="-0.660467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.54249999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 3.483880 0.000000 3.387644 3.063979 0.000000 4.820084 5.120464 4.870445 0.000000 3.036871 4.544094 3.503057 2.271745 0.000000 5.264482 6.100950 6.349322 1.930893 3.259521 0.000000 6.599925 6.857595 7.430875 2.761775 4.632822 1.541231 0.000000 5.726150 7.230636 7.017647 2.862665 3.575707 1.532691 2.573286 0.000000 1.865840 2.795499 2.827903 3.157360 1.901285 3.985165 5.181097 4.764810 0.000000 2.828404 1.878155 1.851861 3.703128 2.846283 4.985333 5.948311 5.926281 1.525057 0.000000 4.602204 5.538426 6.149510 2.467332 3.257258 1.104278 2.188573 2.184803 3.509879 4.652300 0.000000 7.153760 7.610991 8.341299 3.771446 5.422771 2.170852 1.105985 2.811089 5.916606 6.814573 2.556309 0.000000 6.615141 6.334043 7.262799 2.934621 4.895671 2.207764 1.104092 3.535998 5.090660 5.655952 2.520376 1.789320 0.000000 7.312750 7.512008 7.786601 2.943208 4.991721 2.196403 1.105315 2.843373 5.803381 6.450174 3.110036 1.785495 1.794427 0.000000 6.295242 7.923323 7.942563 3.852377 4.514088 2.172800 2.853323 1.107263 5.516083 6.768751 2.534296 2.642169 3.852313 3.237558 0.000000 5.039063 6.989525 6.488026 3.049965 2.990254 2.189775 3.530517 1.104067 4.324991 5.588187 2.528627 3.831540 4.378200 3.842472 1.787881 0.000000 6.539152 7.891316 7.421629 3.065662 4.034381 2.185428 2.813658 1.104436 5.453382 6.462343 3.104646 3.136830 3.838683 2.635190 1.793371 1.793566 0.000000 2.425873 2.885365 3.793191 3.020923 2.474305 3.457138 4.512535 4.455417 1.099924 2.159695 2.790296 5.162240 4.321609 5.276948 5.078227 4.212770 5.248388 0.000000 3.803057 2.415242 2.412659 3.177321 2.987529 4.695165 5.456269 5.753550 2.167650 1.099258 4.549982 6.413618 5.087785 5.836969 6.656088 5.582492 6.156126 2.532963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H9Cl3S2</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="-1.632416"
                                 y3="-1.556439"
                                 z3="-1.414747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.676932"
                                 y3="1.722781"
                                 z3="-0.873342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.786745"
                                 y3="-0.23339"
                                 z3="1.482354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.980327"
                                 y3="0.601645"
                                 z3="0.935565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="0.51042"
                                 y3="-1.113116"
                                 z3="0.691031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.229028"
                                 y3="0.240867"
                                 z3="-0.492347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.166415"
                                 y3="1.464051"
                                 z3="-0.515186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.956821"
                                 y3="-1.088111"
                                 z3="-0.261533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.727263"
                                 y3="-0.236574"
                                 z3="-0.455573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.670358"
                                 y3="0.677778"
                                 z3="0.319237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.620937"
                                 y3="0.201192"
                                 z3="-1.413261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.910821"
                                 y3="1.333868"
                                 z3="-1.322722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.618046"
                                 y3="2.403953"
                                 z3="-0.701983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.717997"
                                 y3="1.560728"
                                 z3="0.437774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.649266"
                                 y3="-1.286091"
                                 z3="-1.102577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.244544"
                                 y3="-1.929663"
                                 z3="-0.203084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.544388"
                                 y3="-1.05818"
                                 z3="0.673158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.155862"
                                 y3="0.354685"
                                 z3="-1.186152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.096382"
                                 y3="1.394792"
                                 z3="0.923232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.54249999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,10,9,2,3,1,4,5/E:(1,2)(6,7)/rA:19ClClClSSCCCCCHHHHHHHHH/rB:;;;s4;s4;s6;s6;s1s5;s2s3s9;s6;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9312355 0.3039884 0.2914500</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= 4851 NPrTT= 21553 LenC2= 4100 LenP2D= 11963.</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= 158 RedAO= T EigKep= 7.50D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19.</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">-2371.37921971169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.39170168756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012481975870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.48730596105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095604273485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.52177993868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034473977632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54098273380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019202795123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54231528620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001332552398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54274637487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431088671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54275142545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005050578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313094134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379515892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313077717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313113713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313134713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313136715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313136772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313136771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313136776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54313136772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-2371.54313137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.364395672712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.681902895688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.917425965043e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81001033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95632 IEndB=       95632 NGot=   402653184 MDV=   323661912</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661912 LenY=   323636507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 402652832 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=80911318.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 9.86D-15 1.67D-09 XBig12= 2.53D+02 5.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 9.86D-15 1.67D-09 XBig12= 4.88D+01 1.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 9.86D-15 1.67D-09 XBig12= 7.30D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 9.86D-15 1.67D-09 XBig12= 1.12D-03 4.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 9.86D-15 1.67D-09 XBig12= 3.47D-07 6.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.86D-15 1.67D-09 XBig12= 4.07D-11 6.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.86D-15 1.67D-09 XBig12= 7.02D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 275 with 60 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 125.64 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">166.680 12.784 109.592 4.465 -4.047 100.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.971 50.279 222.783 21.304 -7.888 193.004</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">PT504.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T03:41:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.71696 -100.71544 -100.71513 -88.13335 -88.12077 -10.03692 -10.01938 -9.96054 -9.91420 -9.90435 -9.19539 -9.19408 -9.19375 -7.73200 -7.71973 -7.02194 -7.02063 -7.02001 -7.00731 -7.00676 -7.00598 -7.00587 -7.00540 -7.00525 -5.75623 -5.75176 -5.74479 -5.73978 -5.73811 -5.72818 -0.84804 -0.79130 -0.76413 -0.75608 -0.72077 -0.66536 -0.64158 -0.61699 -0.55378 -0.52697 -0.47006 -0.44178 -0.43119 -0.42380 -0.40873 -0.39080 -0.38468 -0.36684 -0.36035 -0.33176 -0.33076 -0.31760 -0.30091 -0.29291 -0.28785 -0.28077 -0.27478 -0.27112 -0.26936 -0.23299 -0.22929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.12139 -0.07918 -0.06108 -0.02778 -0.01666 -0.00303 0.07225 0.08986 0.09589 0.10633 0.12238 0.13583 0.14804 0.14907 0.16099 0.16900 0.17747 0.19687 0.24057 0.24356 0.25341 0.27001 0.29109 0.30292 0.30512 0.30936 0.31912 0.32110 0.34697 0.35216 0.35967 0.41312 0.44059 0.44762 0.49638 0.51579 0.55463 0.56635 0.59130 0.59781 0.60494 0.62363 0.64870 0.66654 0.67351 0.69407 0.71399 0.73335 0.75798 0.77039 0.78995 0.84740 0.86576 0.89845 0.92221 0.94042 0.96960 0.99781 1.02433 1.05307 1.07144 1.09144 1.11303 1.12941 1.15257 1.20500 1.23259 5.07132 5.10258 5.11823 5.14121 5.17010 5.20862 5.84482 5.85362 5.85858 5.86691 5.89452 5.90046 5.90226 5.91521 5.93510 7.31034 7.33018 8.58144 8.65174 8.70113 22.39561 22.46514 22.54080 22.60057 22.61520 191.54023 191.55214 217.44963 217.52301 217.57556</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl S S C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">0.048954 0.032774 0.064660 0.012312 0.136220 -0.364188 -0.640442 -0.609197 -0.570131 -0.467822 0.268844 0.230341 0.237918 0.231673 0.216290 0.244765 0.227005 0.351817 0.348207</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl S S C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.048954 0.032774 0.064660 0.012312 0.136220 -0.095344 0.059489 0.078863 -0.218314 -0.119615</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">1.77371747e+00 4.87785825e-01 -4.87286549e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66679914e+02 1.27837106e+01 1.09592497e+02 4.46478928e+00 -4.04652902e+00 1.00639423e+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">-6.8227 -4.7824 -0.0004 0.0018 0.0020 4.8743 13.0868 38.2407 40.1362</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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>
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               <property>
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</module>
