<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.97096"
                        y3="-0.38138"
                        z3="-1.15156"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.8290"
                        y3="1.45515"
                        z3="-1.45874"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.11053"
                        y3="1.14791"
                        z3="1.07856"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-0.92665"
                        y3="-0.42132"
                        z3="0.9080"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.35067"
                        y3="-1.65768"
                        z3="0.86309"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.48729"
                        y3="0.41778"
                        z3="-0.78186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.59368"
                        y3="-0.86366"
                        z3="-0.02558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16068"
                        y3="-0.21821"
                        z3="-0.41645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42731"
                        y3="0.30355"
                        z3="0.26454"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.55165"
                        y3="0.29722"
                        z3="-0.3372"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3376"
                        y3="-1.42372"
                        z3="-0.95645"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.36065"
                        y3="-1.1823"
                        z3="-0.92448"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79686"
                        y3="0.48635"
                        z3="-1.18785"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.22406"
                        y3="1.26351"
                        z3="0.79122"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.78012"
                        y3="-0.41995"
                        z3="1.03688"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.84348"
                        y3="-2.45405"
                        z3="1.15938"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.31184"
                        y3="1.21323"
                        z3="-1.38821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.39611"
                        y3="0.56146"
                        z3="-0.3523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
               </bondArray>
               <formula concise="C4H8Cl3NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.47289999999998</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/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/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-4318.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=000210918.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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="18">3 3 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 10 10 7 8 7 16 9 17 18 10 11 9 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.7715 1.7666 1.7437 1.8381 1.8216 1.4118 0.9896 1.4938 1.0155 1.0154 1.537 1.1161 1.5298 1.1079 1.1063 1.1137 1.1155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 9 9 17 4 4 4 5 5 10 4 4 4 9 9 12 6 6 6 8 8 14 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 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="29">8 16 17 18 18 5 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 2 3 7 3 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">102.5836 111.4853 110.8281 110.4609 107.2416 105.0181 115.8954 110.7682 102.6037 111.455 110.6645 105.9774 111.0163 110.8061 110.5763 111.4376 107.0865 107.5633 113.2566 108.0681 110.6962 110.4176 106.8192 106.6771 107.6581 107.6525 109.0745 111.6424 113.8055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 8 7 7 7 16 16 16 17 17 17 18 18 18 4 4 4 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 7 7 8 8 8 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 10 11 9 12 13 4 10 11 8 14 15 8 14 15 1 2 3 1 2 3 1 2 3 6 14 15 6 14 15 6 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">-151.3389 96.2415 -30.8903 -173.932 65.9601 -52.9016 57.9256 179.4814 -62.0677 -73.774 48.876 167.0067 167.5133 -69.8367 48.294 176.8343 -66.4049 57.6042 63.0241 179.7849 -56.206 -55.9821 60.7786 -175.2122 -177.1919 58.5928 -59.4856 -56.7975 178.9872 60.9088 62.1865 -62.0287 179.8928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19536 LenC2= 3739 LenP2D= 11350.</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= 148 RedAO= T EigKep= 5.86D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 12 out of a maximum of 89</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="48">0.00093 0.00234 0.00300 0.00390 0.00794 0.01263 0.01467 0.04356 0.05139 0.05457 0.05519 0.06011 0.06344 0.08713 0.09036 0.09159 0.09369 0.11206 0.12433 0.13460 0.15759 0.15968 0.16304 0.17074 0.20032 0.21739 0.22186 0.22359 0.23979 0.24996 0.25693 0.26927 0.28204 0.29009 0.29903 0.30054 0.30920 0.31969 0.32071 0.32350 0.32884 0.33030 0.33433 0.36979 0.43781 0.45081 0.46058 0.50334</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.99493690D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00256972 0.00000848 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000843 0.00000189 0.00000189</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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:double" dictRef="g:lastval" size="79">3.52935 3.53908 3.48910 3.59717 3.60411 2.72400 1.87297 2.77735 1.92970 1.92717 2.92132 2.09418 2.91543 2.08198 2.08461 2.10421 2.08919 1.72903 1.89567 2.02612 2.03284 1.98621 1.93298 1.97138 1.86202 1.86290 1.96256 1.87296 1.90262 1.91143 1.87374 1.92133 1.93411 1.91985 1.90482 1.98714 1.89427 1.90511 1.90638 1.86461 1.87448 1.90560 1.91237 1.91434 1.89877 1.95648 -2.28426 1.91043 -0.14322 3.13699 1.03393 -1.05006 0.60679 2.75923 -1.47465 -1.38200 0.75118 2.82517 2.48861 -1.66139 0.41259 3.13735 -1.10131 1.01885 1.00896 3.05349 -1.10953 -1.09861 0.94591 3.06608 3.12954 0.94772 -1.08519 -1.05668 3.04469 1.01178 1.07106 -1.11076 3.13951</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="79">-0.00010 0.00000 -0.00008 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00008 0.00002 -0.00001 0.00005 -0.00001 -0.00009 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="79">-0.00008 0.00013 -0.00009 -0.00126 -0.00028 0.00060 0.00000 0.00033 0.00005 0.00008 -0.00056 0.00001 0.00007 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00009 -0.00058 -0.00071 -0.00067 0.00022 -0.00017 0.00055 0.00008 -0.00089 0.00018 -0.00026 -0.00006 -0.00002 -0.00014 0.00034 0.00014 -0.00010 -0.00009 -0.00003 0.00012 -0.00010 0.00020 0.00006 -0.00004 0.00018 -0.00001 -0.00027 0.00008 0.00179 0.00166 0.00119 -0.00369 -0.00332 -0.00344 -0.00543 -0.00546 -0.00569 0.00069 0.00071 0.00088 0.00350 0.00352 0.00370 -0.00069 -0.00068 -0.00083 -0.00091 -0.00090 -0.00105 0.00000 0.00001 -0.00013 -0.00009 0.00000 -0.00025 -0.00042 -0.00032 -0.00057 -0.00011 -0.00001 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="79">-0.00014 0.00021 0.00003 -0.00003 0.00010 0.00025 0.00004 0.00017 0.00014 0.00016 0.00020 -0.00006 -0.00032 0.00004 0.00000 0.00012 -0.00003 -0.00028 0.00008 -0.00067 -0.00060 -0.00060 0.00018 0.00004 0.00000 0.00013 -0.00021 -0.00016 0.00007 -0.00003 -0.00008 0.00004 0.00012 -0.00012 -0.00031 0.00047 -0.00017 0.00011 -0.00016 0.00005 -0.00007 -0.00008 -0.00003 0.00006 0.00012 0.00000 0.00149 0.00117 0.00135 0.00157 0.00150 0.00170 -0.00252 -0.00227 -0.00250 0.00287 0.00310 0.00334 0.00554 0.00577 0.00601 0.00001 -0.00002 0.00014 -0.00033 -0.00036 -0.00021 -0.00007 -0.00010 0.00005 -0.00048 -0.00093 -0.00096 -0.00045 -0.00090 -0.00093 -0.00049 -0.00095 -0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="79">-0.00022 0.00034 -0.00006 -0.00130 -0.00017 0.00084 0.00004 0.00050 0.00019 0.00023 -0.00037 -0.00005 -0.00025 -0.00001 -0.00001 0.00014 -0.00002 -0.00030 -0.00001 -0.00126 -0.00132 -0.00127 0.00040 -0.00013 0.00055 0.00021 -0.00110 0.00001 -0.00019 -0.00009 -0.00010 -0.00010 0.00046 0.00002 -0.00041 0.00038 -0.00021 0.00022 -0.00026 0.00025 -0.00001 -0.00012 0.00015 0.00005 -0.00016 0.00008 0.00329 0.00283 0.00253 -0.00212 -0.00182 -0.00173 -0.00795 -0.00773 -0.00819 0.00356 0.00381 0.00423 0.00904 0.00929 0.00971 -0.00068 -0.00070 -0.00069 -0.00124 -0.00126 -0.00125 -0.00007 -0.00009 -0.00008 -0.00057 -0.00093 -0.00121 -0.00086 -0.00122 -0.00150 -0.00060 -0.00096 -0.00124</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="79">3.52913 3.53943 3.48904 3.59587 3.60394 2.72484 1.87301 2.77785 1.92989 1.92740 2.92095 2.09413 2.91517 2.08197 2.08460 2.10434 2.08917 1.72873 1.89567 2.02486 2.03152 1.98494 1.93338 1.97125 1.86257 1.86311 1.96146 1.87298 1.90243 1.91134 1.87364 1.92122 1.93457 1.91987 1.90442 1.98752 1.89406 1.90533 1.90613 1.86486 1.87447 1.90548 1.91252 1.91439 1.89861 1.95656 -2.28097 1.91326 -0.14069 3.13487 1.03211 -1.05179 0.59884 2.75149 -1.48285 -1.37844 0.75499 2.82939 2.49765 -1.65210 0.42230 3.13667 -1.10201 1.01817 1.00771 3.05223 -1.11078 -1.09869 0.94582 3.06600 3.12897 0.94679 -1.08640 -1.05754 3.04347 1.01028 1.07045 -1.11172 3.13827</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">0.000098 0.000028 0.007470 0.002569</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">-8.159386e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 10 10 7 8 7 16 9 17 18 10 11 9 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.8677 1.8728 1.8464 1.9035 1.9072 1.4415 0.9911 1.4697 1.0212 1.0198 1.5459 1.1082 1.5428 1.1017 1.1031 1.1135 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0001|-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|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 9 9 17 4 4 4 5 5 10 4 4 4 9 9 12 6 6 6 8 8 14 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 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="29">8 16 17 18 18 5 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 2 3 7 3 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">99.066 108.6141 116.0881 116.4732 113.8017 110.7514 112.952 106.6857 106.7366 112.4466 107.3128 109.0122 109.517 107.3576 110.0839 110.8163 109.9993 109.1384 113.8545 108.5336 109.1546 109.2278 106.8344 107.3999 109.1829 109.5706 109.6835 108.7916 112.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 8 8 7 7 7 16 16 16 17 17 17 18 18 18 4 4 4 5 5 5 11 11 11 4 4 4 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">7 7 7 8 8 8 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 10 11 9 12 13 4 10 11 8 14 15 8 14 15 1 2 3 1 2 3 1 2 3 6 14 15 6 14 15 6 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">-130.8782 109.4598 -8.2062 179.7361 59.2399 -60.1638 34.7664 158.092 -84.4914 -79.1829 43.0396 161.8701 142.5869 -95.1906 23.6399 179.7567 -63.1005 58.3761 57.8091 174.9519 -63.5715 -62.9459 54.1969 175.6735 179.3094 54.3005 -62.1767 -60.5433 174.4477 57.9706 61.367 -63.642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.970964"
                                 y3="-0.381381"
                                 z3="-1.151555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.829004"
                                 y3="1.455152"
                                 z3="-1.458744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.110533"
                                 y3="1.14791"
                                 z3="1.078562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.926654"
                                 y3="-0.421318"
                                 z3="0.908004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.350669"
                                 y3="-1.657677"
                                 z3="0.863092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.487292"
                                 y3="0.417784"
                                 z3="-0.781857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.593676"
                                 y3="-0.863655"
                                 z3="-0.025582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.160684"
                                 y3="-0.218211"
                                 z3="-0.416454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.427305"
                                 y3="0.303548"
                                 z3="0.264543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.551646"
                                 y3="0.297216"
                                 z3="-0.3372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.337603"
                                 y3="-1.42372"
                                 z3="-0.956446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.360655"
                                 y3="-1.182302"
                                 z3="-0.924477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.796855"
                                 y3="0.486347"
                                 z3="-1.187852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.224062"
                                 y3="1.263514"
                                 z3="0.791218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.78012"
                                 y3="-0.419948"
                                 z3="1.036878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.843482"
                                 y3="-2.454046"
                                 z3="1.159378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.311839"
                                 y3="1.213231"
                                 z3="-1.388208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.39611"
                                 y3="0.561456"
                                 z3="-0.352301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                        </bondArray>
                        <formula concise="C4H8Cl3NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.47289999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">0.74385 1.22399 0.97453 1.01111 1.09085 0.89675 1.78900 1.80041 1.79879 0.22841 0.22712 0.22731 0.74941 0.89829 0.87738 0.61655 0.84224 0.80899 0.74385 1.22399 0.97463 1.01067 1.09062 0.89844 1.79982 1.79388 1.79453 0.22712 0.22784 0.22771 0.89073 0.81331 0.82229 0.83649 0.73266 0.73252 0.74385 1.22399 0.97455 1.01091 1.09381 0.89269 1.80093 1.79802 1.78924 0.22697 0.22718 0.22809 0.90641 0.87014 0.75564 0.86973 0.79196 0.57352 0.74105 1.22734 0.97770 1.00827 1.07446 0.85551 1.78937 1.81118 1.79595 0.21210 0.20881 0.21151 0.58706 0.86407 0.66683 0.29768 0.89839 0.52803 1.13229 0.85949 0.94308 0.89939 1.18018 1.08331 1.20077 0.40922 0.27662 0.38857 1.15943 0.83102 0.84620 0.78730 0.92246 1.13512 0.99339 0.16376 0.43854 0.27102 1.17445 0.81413 0.73228 0.65646 0.82789 0.83498 0.88441 0.06052 0.14920 0.15384 1.17429 0.81417 0.72279 0.75184 0.84763 0.95028 0.87104 0.08475 0.29379 0.13450 1.17435 0.81433 0.72858 0.63655 0.82303 0.93642 0.85821 0.07054 0.21083 0.12819 1.17455 0.81364 0.71381 0.91705 0.84574 0.86680 0.81518 0.18676 0.22030 0.21094 0.50408 0.20583 0.50643 0.21237 0.50732 0.23135 0.51225 0.27208 0.51053 0.26497 0.47737 0.15163 0.51073 0.22850 0.51033 0.21499</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5559 -0.4432 -0.3673</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6022</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.8561 -82.2477 -89.9397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8903 -2.6507 -2.2747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1584 3.7668 -3.9252 -6.8903 -2.6507 -2.2747</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.3058 -51.5253 35.1586 -21.6409 27.4440 27.2821 -12.8714 -10.6449 14.6357 11.5449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2545.6823 -491.7333 -585.4006 -174.4850 -48.8840 -29.7653 37.5232 46.3485 55.6844 -546.7922 -585.6807 -167.6841 -10.4794 32.1970 -18.3836</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.095143"
                                 y3="-0.51653"
                                 z3="-1.318103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.951785"
                                 y3="1.602593"
                                 z3="-1.370723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.41399"
                                 y3="0.982287"
                                 z3="1.222146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.819006"
                                 y3="-0.135165"
                                 z3="0.997605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.295887"
                                 y3="-1.887664"
                                 z3="0.678698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.527162"
                                 y3="0.364037"
                                 z3="-0.787788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636026"
                                 y3="-0.815742"
                                 z3="-0.023744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.168041"
                                 y3="-0.155785"
                                 z3="-0.350411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.489627"
                                 y3="0.363136"
                                 z3="0.253156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.714251"
                                 y3="0.251119"
                                 z3="-0.322126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.216939"
                                 y3="-1.142074"
                                 z3="-0.99635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.300344"
                                 y3="-1.184116"
                                 z3="-0.723043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.826113"
                                 y3="0.500795"
                                 z3="-1.168263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.3136"
                                 y3="1.36122"
                                 z3="0.714372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.808818"
                                 y3="-0.313787"
                                 z3="1.066872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.615492"
                                 y3="-2.399344"
                                 z3="1.186235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.502884"
                                 y3="1.144934"
                                 z3="-1.44533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.467918"
                                 y3="0.103984"
                                 z3="-0.492204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H8Cl3NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.47289999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.014537 0.000000 3.027092 3.040689 0.000000 4.563827 3.429939 3.428029 0.000000 3.017374 4.062071 3.127637 2.765091 0.000000 7.691306 5.647362 7.252701 4.145751 6.413162 0.000000 2.795023 2.786108 2.818919 1.903538 1.441478 5.351089 0.000000 5.363550 3.723740 4.976259 1.907214 4.007152 2.454988 2.899146 0.000000 6.826556 4.888699 6.014564 2.816863 5.305499 1.469710 4.299702 1.542777 0.000000 1.867651 1.872803 1.846352 2.882411 2.398139 6.259779 1.545895 3.903659 5.236777 0.000000 2.962919 2.865894 3.776462 2.462296 2.127397 4.981803 1.108192 2.660476 4.191127 2.153487 0.000000 5.469099 4.331463 5.540939 2.501057 3.923357 2.712875 3.040885 1.101736 2.182051 4.282242 2.532425 0.000000 5.027541 2.995274 4.891254 2.471779 4.343142 2.731141 3.017502 1.103128 2.192409 3.648625 2.627286 1.806112 0.000000 6.980609 4.753882 5.762527 2.922736 5.639494 2.173382 4.569850 2.178846 1.113498 5.252232 4.653789 3.093797 2.548973 0.000000 7.307112 5.681348 6.358243 2.995943 5.355910 2.101245 4.604133 2.173892 1.105550 5.722999 4.598876 2.497351 3.096851 1.781894 0.000000 3.995669 4.760947 3.830315 2.686982 0.991134 6.162786 1.993054 3.891387 5.035268 3.241508 2.550147 3.691100 4.462723 5.459145 4.892679 0.000000 7.778603 5.474343 7.415189 4.601906 6.879963 1.021152 5.680982 2.888288 2.126677 6.380694 5.263907 3.285933 2.767089 2.474972 2.986763 6.759054 0.000000 8.625147 6.650579 8.113870 4.887648 7.147498 1.019813 6.190596 3.313121 2.129873 7.185688 5.841611 3.427246 3.725219 2.770839 2.314706 6.789086 1.709771 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1419829 0.3675321 0.3475451</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= 141 141 142 143 143 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19536 LenC2= 3705 LenP2D= 11180.</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= 148 RedAO= T EigKep= 6.32D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.48569970904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2063.93881951638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546880192668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.58902835430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.650208837924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.64938625249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060357898186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.67667226042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027286007938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.67979559226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003123331834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68101552245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001219930190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68111969243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104169980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68113789510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018202675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68114050716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002612062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137118067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230673503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137142937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137136767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137147205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137147372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137147381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137147380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.68137147379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2064.68137147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.059276698560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.868784436307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.758572950933e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</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=  11026 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">-1.39900178e+00 -1.74361309e-01 -1.44512105e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 17 16 8 7 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040369838 -0.023722808 -0.025537826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028596770 0.028825535 -0.029614832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009387601 0.022401634 0.046708124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114257 0.007012893 0.020025506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018824186 -0.022185057 0.014571491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965531 -0.002506913 0.010224039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336941 -0.006362412 -0.004593043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011980620 -0.001747331 -0.016726642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012552534 -0.002637613 -0.005816410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013432393 -0.019895894 -0.003637428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082957 0.009563203 -0.000293483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999318 0.002121546 0.003329012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722623 0.001386755 0.003427662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939165 -0.000411429 0.000131531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002593082 0.002545587 -0.004927289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077336 0.001230068 -0.000484303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005065262 0.007515054 -0.011010253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013151313 -0.003132820 0.004224143</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046708124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014683166</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70641741242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644691807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029505651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644632856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000589503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644764290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001314333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644766460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644768448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644768489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644768496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70644768496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2064.70644768</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.058425174429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.802515292034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.726058532509e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</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=  11026 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"/>
                  </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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-100.723811 -100.720281 -100.717746 -88.098427 -18.792952 -13.988125 -10.079913 -10.019951 -9.943665 -9.934859 -9.202559 -9.198957 -9.196391 -7.699312 -7.029047 -7.025740 -7.023134 -7.014420 -7.014080 -7.010510 -7.010424 -7.008135 -7.007799 -5.722749 -5.717873 -5.708354 -0.973043 -0.855512 -0.814860 -0.763725 -0.759702 -0.736197 -0.681452 -0.622069 -0.553097 -0.539876 -0.493464 -0.469320 -0.452125 -0.439971 -0.417236 -0.410487 -0.405308 -0.383112 -0.361282 -0.328846 -0.315111 -0.308540 -0.302633 -0.297198 -0.284956 -0.276950 -0.274426 -0.262792 -0.252587 -0.214067 -0.191077 -0.088501 -0.061280 -0.043997 -0.011837 0.012126 0.048236 0.062787 0.087437 0.105855 0.108206 0.115962 0.135682 0.147283 0.169894 0.181835 0.189614 0.210126 0.262397 0.274351 0.281712 0.306730 0.320617 0.333022 0.337858 0.346432 0.362935 0.383337 0.406173 0.444298 0.487017 0.497309 0.546635 0.553117 0.571336 0.578549 0.585893 0.606405 0.628256 0.642756 0.661995 0.678494 0.698707 0.707877 0.726957 0.747283 0.759228 0.794874 0.808191 0.837073 0.896536 0.914664 0.924677 0.927018 0.940213 0.945430 0.961596 0.996542 1.043427 1.069057 1.079042 1.119587 1.182937 1.222317 1.360227 1.620865 5.131700 5.143411 5.243915 5.852318 5.856688 5.869520 5.881707 5.895015 5.901672 5.905193 5.905980 5.913052 7.368629 8.553100 8.709042 8.725669 22.382390 22.482960 22.527498 22.608166 31.440192 41.473078 191.609529 217.418730 217.588708 217.608925</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">137.016931 137.016934 137.016935 121.096202 29.117612 22.050356 15.961429 15.960365 15.960331 15.956948 21.398192 21.398303 21.398325 18.392821 20.478512 20.478160 20.478293 20.497654 20.498206 20.498230 20.498441 20.497985 20.498530 17.452884 17.460586 17.473049 2.495949 2.292963 1.770056 3.123437 3.111987 2.018315 1.879580 2.107423 1.595778 2.251180 1.635898 1.179706 1.576014 1.600494 1.796107 1.886663 1.416614 1.870288 1.314556 1.246822 2.115648 2.001845 2.302285 2.266496 2.256304 2.506520 2.504008 2.605760 2.282603 1.989497 1.659580 3.044317 2.538794 2.619402 1.961453 2.373818 1.737522 1.338942 1.349303 1.633328 1.225868 1.372473 1.898145 1.323624 1.540567 1.464112 1.540849 1.414366 1.457770 1.419164 1.480993 1.446028 2.400905 1.936772 1.957213 1.769697 1.963039 2.080852 2.275659 2.447275 2.425632 2.433040 2.718372 2.688130 2.774963 3.041875 2.703810 3.123548 2.777251 2.376438 3.031977 2.934036 2.935239 2.987297 3.047352 2.982352 3.005016 2.973802 3.110539 2.756743 3.129108 3.118423 3.207221 3.082394 3.344719 3.496590 3.159049 3.175089 3.034683 3.086506 2.694104 2.694555 2.990391 3.072939 2.980802 4.987756 13.893406 13.851412 13.893045 16.522872 16.521275 16.551609 16.524068 16.514842 16.561538 16.565190 16.539524 16.510043 29.718149 34.725085 34.783680 34.798144 57.406033 57.401655 57.386484 57.379972 80.073627 105.850425 495.161260 561.621014 561.804699 561.830654</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.058425174429D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT876.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T10:56:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl S O N C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.195012 0.158887 0.222356 0.244691 -0.372920 -0.548228 -0.288178 -0.645065 -0.381027 -0.764773 0.290094 0.281205 0.261330 0.215675 0.224506 0.370996 0.260768 0.274672</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="52">-13.98812 -10.07991 -10.01995 -9.94366 -9.93486 -9.20256 -9.19896 -9.19639 -7.69931 -7.02905 -7.02574 -7.02313 -7.01442 -7.01408 -7.01051 -7.01042 -7.00813 -7.00780 -5.72275 -5.71787 -5.70835 -0.97304 -0.85551 -0.81486 -0.76372 -0.75970 -0.73620 -0.68145 -0.62207 -0.55310 -0.53988 -0.49346 -0.46932 -0.45213 -0.43997 -0.41724 -0.41049 -0.40531 -0.38311 -0.36128 -0.32885 -0.31511 -0.30854 -0.30263 -0.29720 -0.28496 -0.27695 -0.27443 -0.26279 -0.25259 -0.21407 -0.19108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.08850 -0.06128 -0.04400 -0.01184 0.01213 0.04824 0.06279 0.08744 0.10585 0.10821 0.11596 0.13568 0.14728 0.16989 0.18183 0.18961 0.21013 0.26240 0.27435 0.28171 0.30673 0.32062 0.33302 0.33786 0.34643 0.36293 0.38334 0.40617 0.44430 0.48702 0.49731 0.54663 0.55312 0.57134 0.57855 0.58589 0.60640 0.62826 0.64276 0.66199 0.67849 0.69871 0.70788 0.72696 0.74728 0.75923 0.79487 0.80819 0.83707 0.89654 0.91466 0.92468 0.92702 0.94021 0.94543 0.96160 0.99654 1.04343 1.06906 1.07904 1.11959 1.18294 1.22232 1.36023 1.62086 5.13170 5.14341 5.24391 5.85232 5.85669 5.86952 5.88171 5.89501 5.90167 5.90519 5.90598 5.91305 7.36863 8.55310 8.70904 8.72567 22.38239 22.48296 22.52750 22.60817 31.44019 41.47308 191.60953 217.41873 217.58871 217.60892</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-100.72381 -100.72028 -100.71775 -88.09843 -18.79295 -13.98812 -10.07991 -10.01995 -9.94366 -9.93486 -9.20256 -9.19896 -9.19639 -7.69931 -7.02905 -7.02574 -7.02313 -7.01442 -7.01408 -7.01051 -7.01042 -7.00813 -7.00780 -5.72275 -5.71787 -5.70835 -0.97304 -0.85551 -0.81486 -0.76372 -0.75970 -0.73620 -0.68145 -0.62207 -0.55310 -0.53988 -0.49346 -0.46932 -0.45213 -0.43997 -0.41724 -0.41049 -0.40531 -0.38311 -0.36128 -0.32885 -0.31511 -0.30854 -0.30263 -0.29720 -0.28496 -0.27695 -0.27443 -0.26279 -0.25259 -0.21407 -0.19108 -0.08850 -0.06128 -0.04400 -0.01184 0.01213 0.04824 0.06279 0.08744 0.10585 0.10821 0.11596 0.13568 0.14728 0.16989 0.18183 0.18961 0.21013 0.26240 0.27435 0.28171 0.30673 0.32062 0.33302 0.33786 0.34643 0.36293 0.38334 0.40617 0.44430 0.48702 0.49731 0.54663 0.55312 0.57134 0.57855 0.58589 0.60640 0.62826 0.64276 0.66199 0.67849 0.69871 0.70788 0.72696 0.74728 0.75923 0.79487 0.80819 0.83707 0.89654 0.91466 0.92468 0.92702 0.94021 0.94543 0.96160 0.99654 1.04343 1.06906 1.07904 1.11959 1.18294 1.22232 1.36023 1.62086 5.13170 5.14341 5.24391 5.85232 5.85669 5.86952 5.88171 5.89501 5.90167 5.90519 5.90598 5.91305 7.36863 8.55310 8.70904 8.72567 22.38239 22.48296 22.52750 22.60817 31.44019 41.47308 191.60953 217.41873 217.58871 217.60892</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl S O N C C C C H H H H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97005021e+00 -1.98878702e-01 -1.10260907e-01</array>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0074 -0.5055 -0.2803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0406</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7958 -86.2015 -88.7915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2840 -0.1168 -2.9781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4671 -0.9386 -3.5286 -2.2840 -0.1168 -2.9781</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-169.2030 -46.2335 32.0597 -35.3750 10.4076 12.3129 -23.1018 -12.5115 13.3483 12.8066</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2555.4283 -537.8414 -619.9218 -61.0191 41.7334 7.4174 19.4631 59.4014 38.5704 -605.0532 -604.4202 -178.0062 -13.4529 29.7490 -15.4343</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">-2064.7064477</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.549E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.195E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3211972,-0.6978044,-2.6233929,-1.6981108,-0.0868579,-2.2141157</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8Cl3N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9700502 -0.1988787 -0.1102609</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.09514349"
                        y3="-0.51653015"
                        z3="-1.3181034">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064850 0.000038530 0.000067697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008034 -0.000004242 -0.000014039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027364 -0.000040127 -0.000057342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016407 0.000022839 0.000040702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009536 -0.000024896 -0.000058646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000057762 -0.000123863 -0.000051435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034983 0.000018711 0.000005439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000119610 0.000095690 0.000016043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037907 -0.000014198 -0.000038025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072619 -0.000006414 0.000030011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018911 -0.000006514 0.000006504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022618 -0.000028732 -0.000005774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016744 -0.000042962 -0.000017714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003886 0.000031824 0.000054379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008186 -0.000016243 -0.000024313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014201 0.000032269 0.000027466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004622 0.000020741 -0.000011565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000036852 0.000047585 0.000030611</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.95178495"
                        y3="1.6025927"
                        z3="-1.37072286"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.41399022"
                        y3="0.98228734"
                        z3="1.22214559"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-0.8190063"
                        y3="-0.13516496"
                        z3="0.99760497"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29588699"
                        y3="-1.88766396"
                        z3="0.67869796"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.52716244"
                        y3="0.3640372"
                        z3="-0.78778791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63602607"
                        y3="-0.81574177"
                        z3="-0.02374413"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16804073"
                        y3="-0.15578451"
                        z3="-0.35041136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.48962653"
                        y3="0.36313566"
                        z3="0.25315626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71425063"
                        y3="0.25111905"
                        z3="-0.32212578"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2169389"
                        y3="-1.14207367"
                        z3="-0.99634987"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.30034355"
                        y3="-1.18411557"
                        z3="-0.72304253"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.82611319"
                        y3="0.50079495"
                        z3="-1.16826264"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.3136004"
                        y3="1.36121976"
                        z3="0.71437171"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.80881767"
                        y3="-0.31378712"
                        z3="1.06687204"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61549224"
                        y3="-2.39934353"
                        z3="1.18623512"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.50288395"
                        y3="1.14493428"
                        z3="-1.44533002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.46791774"
                        y3="0.10398431"
                        z3="-0.49220417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.47289999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8Cl3NOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.09514"
                        y3="-0.51653"
                        z3="-1.3181"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.95179"
                        y3="1.60259"
                        z3="-1.37072"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.41399"
                        y3="0.98229"
                        z3="1.22215"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-0.81901"
                        y3="-0.13517"
                        z3="0.99761"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29589"
                        y3="-1.88766"
                        z3="0.6787"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.52716"
                        y3="0.36404"
                        z3="-0.78779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63603"
                        y3="-0.81574"
                        z3="-0.02374"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16804"
                        y3="-0.15579"
                        z3="-0.35041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.48963"
                        y3="0.36314"
                        z3="0.25316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71425"
                        y3="0.25112"
                        z3="-0.32213"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.21694"
                        y3="-1.14207"
                        z3="-0.99635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.30034"
                        y3="-1.18412"
                        z3="-0.72304"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.82611"
                        y3="0.5008"
                        z3="-1.16826"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.3136"
                        y3="1.36122"
                        z3="0.71437"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.80882"
                        y3="-0.31379"
                        z3="1.06687"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61549"
                        y3="-2.39934"
                        z3="1.18624"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.50288"
                        y3="1.14493"
                        z3="-1.44533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.46792"
                        y3="0.10398"
                        z3="-0.4922"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C4H8Cl3NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.47289999999998</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/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/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-21734.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=000210918-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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="18">3 3 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000140 0.000062 0.101709 0.038857</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.429034e-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">953.3251456522</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.095143"
                                 y3="-0.51653"
                                 z3="-1.318103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.951785"
                                 y3="1.602593"
                                 z3="-1.370723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.41399"
                                 y3="0.982287"
                                 z3="1.222146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.819006"
                                 y3="-0.135165"
                                 z3="0.997605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.295887"
                                 y3="-1.887664"
                                 z3="0.678698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.527162"
                                 y3="0.364037"
                                 z3="-0.787788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636026"
                                 y3="-0.815742"
                                 z3="-0.023744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.168041"
                                 y3="-0.155785"
                                 z3="-0.350411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.489627"
                                 y3="0.363136"
                                 z3="0.253156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.714251"
                                 y3="0.251119"
                                 z3="-0.322126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.216939"
                                 y3="-1.142074"
                                 z3="-0.99635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.300344"
                                 y3="-1.184116"
                                 z3="-0.723043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.826113"
                                 y3="0.500795"
                                 z3="-1.168263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.3136"
                                 y3="1.36122"
                                 z3="0.714372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.808818"
                                 y3="-0.313787"
                                 z3="1.066872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.615492"
                                 y3="-2.399344"
                                 z3="1.186235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.502884"
                                 y3="1.144934"
                                 z3="-1.44533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.467918"
                                 y3="0.103984"
                                 z3="-0.492204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H8Cl3NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.47289999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.014537 0.000000 3.027092 3.040690 0.000000 4.563826 3.429939 3.428029 0.000000 3.017374 4.062072 3.127636 2.765091 0.000000 7.691305 5.647362 7.252700 4.145751 6.413161 0.000000 2.795022 2.786108 2.818919 1.903538 1.441478 5.351089 0.000000 5.363550 3.723741 4.976259 1.907215 4.007152 2.454988 2.899146 0.000000 6.826556 4.888699 6.014564 2.816864 5.305500 1.469709 4.299702 1.542777 0.000000 1.867650 1.872803 1.846352 2.882412 2.398139 6.259779 1.545896 3.903660 5.236778 0.000000 2.962919 2.865894 3.776462 2.462297 2.127397 4.981803 1.108192 2.660476 4.191128 2.153487 0.000000 5.469099 4.331464 5.540939 2.501058 3.923358 2.712874 3.040886 1.101737 2.182051 4.282243 2.532425 0.000000 5.027540 2.995274 4.891254 2.471779 4.343142 2.731141 3.017503 1.103129 2.192410 3.648625 2.627286 1.806112 0.000000 6.980608 4.753882 5.762527 2.922736 5.639494 2.173382 4.569849 2.178847 1.113498 5.252232 4.653789 3.093798 2.548973 0.000000 7.307112 5.681349 6.358243 2.995944 5.355911 2.101244 4.604133 2.173892 1.105550 5.723000 4.598876 2.497351 3.096852 1.781894 0.000000 3.995668 4.760948 3.830315 2.686982 0.991134 6.162786 1.993054 3.891387 5.035269 3.241509 2.550147 3.691100 4.462724 5.459145 4.892680 0.000000 7.778603 5.474343 7.415189 4.601906 6.879963 1.021152 5.680982 2.888288 2.126676 6.380694 5.263907 3.285933 2.767089 2.474972 2.986763 6.759054 0.000000 8.625147 6.650580 8.113870 4.887648 7.147498 1.019813 6.190596 3.313121 2.129872 7.185689 5.841611 3.427246 3.725219 2.770840 2.314706 6.789086 1.709771 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8Cl3NOS</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="2.83152"
                                 y3="0.502391"
                                 z3="-1.169872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.651799"
                                 y3="1.878789"
                                 z3="0.392747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.050258"
                                 y3="-0.557954"
                                 z3="1.555671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.153792"
                                 y3="-1.037122"
                                 z3="0.435025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.001366"
                                 y3="-1.894516"
                                 z3="-1.070265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.817812"
                                 y3="0.715365"
                                 z3="-0.396234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.342243"
                                 y3="-0.672147"
                                 z3="-0.683961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.463009"
                                 y3="0.023955"
                                 z3="-0.458022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.810712"
                                 y3="-0.114367"
                                 z3="0.280033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.408703"
                                 y3="0.2104"
                                 z3="0.004201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.042688"
                                 y3="-0.105446"
                                 z3="-1.555034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.565567"
                                 y3="-0.318182"
                                 z3="-1.500254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.109949"
                                 y3="1.068847"
                                 z3="-0.436956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.666436"
                                 y3="0.138987"
                                 z3="1.354684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.140553"
                                 y3="-1.16885"
                                 z3="0.241166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.31626"
                                 y3="-2.602238"
                                 z3="-1.180287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.78911"
                                 y3="1.714788"
                                 z3="-0.188672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.761696"
                                 y3="0.332722"
                                 z3="-0.448066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H8Cl3NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.47289999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1419828 0.3675321 0.3475451</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4278 NPrTT= 19536 LenC2= 3705 LenP2D= 11180.</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= 148 RedAO= T EigKep= 6.32D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 143 143 144 144 144 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.49987192552</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2063.92918115468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570690770837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.62633805029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697156895610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.65850844787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032170397583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70106996952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042561521649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70502427674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003954307217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70623186582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001207589082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70630967921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077813394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70631575449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006075275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70631750960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001755106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639050168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072992087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639069313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639060086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639077066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639077547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639077582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639077582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2064.70639077582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2064.70639078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.058425265659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.802515649486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.726058847399e+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=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   939524096 MDV=   878645932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645932 LenY=   878623587</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523764 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=62451357.</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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 9.10D-15 1.75D-09 XBig12= 1.82D+02 4.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 9.10D-15 1.75D-09 XBig12= 3.04D+01 8.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 9.10D-15 1.75D-09 XBig12= 3.42D-01 8.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 9.10D-15 1.75D-09 XBig12= 4.99D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 9.10D-15 1.75D-09 XBig12= 2.14D-07 6.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.10D-15 1.75D-09 XBig12= 1.12D-11 4.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.10D-15 1.75D-09 XBig12= 1.60D-15 9.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 265 with 57 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 104.01 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">136.776 -9.741 90.119 -6.483 -6.000 85.123</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">212.654 -27.171 161.372 -21.937 -21.074 160.921</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">PT500.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T10:59:36.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.72382 -100.72029 -100.71773 -88.09842 -18.79296 -13.98812 -10.07991 -10.01995 -9.94366 -9.93486 -9.20257 -9.19896 -9.19637 -7.69930 -7.02905 -7.02574 -7.02312 -7.01443 -7.01409 -7.01051 -7.01043 -7.00812 -7.00778 -5.72274 -5.71787 -5.70835 -0.97304 -0.85551 -0.81486 -0.76373 -0.75969 -0.73619 -0.68145 -0.62207 -0.55310 -0.53987 -0.49346 -0.46932 -0.45212 -0.43997 -0.41723 -0.41048 -0.40531 -0.38311 -0.36128 -0.32885 -0.31511 -0.30854 -0.30263 -0.29720 -0.28495 -0.27695 -0.27442 -0.26278 -0.25259 -0.21406 -0.19107</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.08850 -0.06128 -0.04399 -0.01183 0.01213 0.04823 0.06279 0.08744 0.10585 0.10821 0.11596 0.13568 0.14729 0.16990 0.18184 0.18962 0.21014 0.26241 0.27437 0.28172 0.30672 0.32061 0.33299 0.33783 0.34644 0.36289 0.38333 0.40615 0.44429 0.48702 0.49731 0.54661 0.55311 0.57132 0.57852 0.58588 0.60639 0.62823 0.64275 0.66199 0.67848 0.69870 0.70788 0.72694 0.74726 0.75922 0.79486 0.80820 0.83707 0.89654 0.91467 0.92468 0.92700 0.94022 0.94543 0.96158 0.99653 1.04342 1.06905 1.07904 1.11959 1.18293 1.22232 1.36023 1.62088 5.13170 5.14340 5.24390 5.85231 5.85668 5.86952 5.88172 5.89502 5.90168 5.90520 5.90599 5.91303 7.36864 8.55309 8.70905 8.72566 22.38239 22.48297 22.52750 22.60817 31.44020 41.47308 191.60954 217.41873 217.58872 217.60892</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl S O N C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.114912 0.082722 0.126544 0.187951 -0.379623 -0.592403 -0.251827 -0.605887 -0.356201 -0.526963 0.289331 0.271113 0.264214 0.217465 0.221394 0.368753 0.278393 0.290113</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 O N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.114912 0.082722 0.126544 0.187951 -0.010871 -0.023898 0.037505 -0.070560 0.082658 -0.526963</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">-1.96210517e+00 -1.44797192e-02 -2.87869686e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36776311e+02 -9.74133106e+00 9.01194376e+01 -6.48278293e+00 -5.99985352e+00 8.51226076e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.9292 -5.5566 -0.0026 -0.0011 0.0015 13.2122 24.1488 45.6847 48.1426</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">23.8643 45.6675 48.1213 105.6695 120.8500 133.5853 144.9994 171.7777 186.5350 209.5936 249.0080 253.3604 277.3556 328.8305 339.5427 377.4204 415.9221 503.8342 558.1395 656.9402 692.1010 724.5703 763.9420 778.8275 933.7019 986.0362 1000.2732 1026.2403 1079.1103 1108.1968 1203.0501 1230.9164 1254.6891 1278.7743 1309.2527 1330.8302 1374.2125 1446.9467 1481.5924 1639.2387 2926.2427 3000.1644 3026.3082 3043.4525 3113.7726 3510.0898 3564.5875 3641.9989</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">4.0973 5.6744 2.5808 3.7237 4.1739 1.1622 7.9488 14.6996 4.2396 1.4403 10.4130 8.5059 9.4213 4.4362 13.2804 7.8646 8.2633 1.3070 7.0095 8.3314 6.2652 8.7567 6.4847 1.1227 1.3415 7.5790 3.6787 2.4216 1.4177 2.9572 1.1538 1.2332 1.2583 1.1924 1.1091 1.4026 1.3340 1.0823 1.0847 1.0947 1.0695 1.0848 1.0579 1.0905 1.1099 1.0451 1.0659 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0014 0.0070 0.0035 0.0245 0.0359 0.0122 0.0985 0.2556 0.0869 0.0373 0.3804 0.3217 0.4270 0.2826 0.9021 0.6601 0.8422 0.1955 1.2865 2.1184 1.7682 2.7086 2.2298 0.4012 0.6891 4.3416 2.1686 1.5026 0.9727 2.1397 0.9839 1.1009 1.1671 1.1489 1.1201 1.4637 1.4842 1.3350 1.4029 1.7332 5.3957 5.7529 5.7087 5.9514 6.3402 7.5869 7.9796 8.5977</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">1.1714 0.2406 2.3147 8.1406 1.0339 47.3920 3.7881 2.3296 24.9079 96.5105 1.6719 2.3516 1.8585 25.1017 4.2431 3.6522 13.8491 244.3821 60.8368 152.1092 39.3477 159.9227 72.0128 10.5320 2.5666 30.3713 150.1171 8.8271 2.9987 57.4465 16.2602 18.8537 14.8718 8.3675 0.8340 27.5347 9.4474 8.8535 4.1418 37.3126 61.3238 12.9984 14.0440 21.8677 17.1236 2.3430 20.6197 6.4966</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 17 16 8 7 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.095143"
                        y3="-0.51653"
                        z3="-1.318103">
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                        <array dataType="xsd:double" id="a1.18" size="3">-0.000101806 0.000075907 0.000075016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000099537 -0.000007029 0.000038056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014006 -0.000065555 -0.000054361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000063414 0.000063567 0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000109739 -0.000055951 -0.000076329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000055339 -0.000121378 -0.000070226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000139511 -0.000001602 0.000059766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000119849 0.000125755 0.000011317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000033459 -0.000023672 -0.000016465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000131458 -0.000001880 0.000023448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000249 -0.000045217 -0.000015230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000065499 -0.000068384 0.000002038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000104715 0.000003579 -0.000043732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005026 0.000049790 0.000047640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000023032 -0.000036193 -0.000040443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000024322 0.000037553 0.000022768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000025274 0.000022974 0.000014775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000047096 0.000047736 0.000019405</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.951785"
                        y3="1.602593"
                        z3="-1.370723"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.41399"
                        y3="0.982287"
                        z3="1.222146"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-0.819006"
                        y3="-0.135165"
                        z3="0.997605"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.295887"
                        y3="-1.887664"
                        z3="0.678698"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.527162"
                        y3="0.364037"
                        z3="-0.787788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.636026"
                        y3="-0.815742"
                        z3="-0.023744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.168041"
                        y3="-0.155785"
                        z3="-0.350411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.489627"
                        y3="0.363136"
                        z3="0.253156"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.714251"
                        y3="0.251119"
                        z3="-0.322126"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.216939"
                        y3="-1.142074"
                        z3="-0.99635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.300344"
                        y3="-1.184116"
                        z3="-0.723043"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.826113"
                        y3="0.500795"
                        z3="-1.168263"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.3136"
                        y3="1.36122"
                        z3="0.714372"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.808818"
                        y3="-0.313787"
                        z3="1.066872"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.615492"
                        y3="-2.399344"
                        z3="1.186235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.502884"
                        y3="1.144934"
                        z3="-1.44533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.467918"
                        y3="0.103984"
                        z3="-0.492204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.47289999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8Cl3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,10,1,2,3,6,5,4/E:(5,6,7)/rA:18ClClClSONCCCCHHHHHHHH/rB:;;;;;s4s5;s4;s6s8;s1s2s3s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
