<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189443</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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="0.41582"
                        y3="-2.20052"
                        z3="0.00691"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.06086"
                        y3="2.9532"
                        z3="-0.11129"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.90423"
                        y3="3.81447"
                        z3="-0.32696"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.28357"
                        y3="0.15703"
                        z3="2.75769"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.60013"
                        y3="-0.97046"
                        z3="-2.35676"/>
                  <atom elementType="S"
                        id="a6"
                        x3="3.5460"
                        y3="-1.30147"
                        z3="-0.2309"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.17999"
                        y3="-2.37672"
                        z3="-1.1226"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.73673"
                        y3="-0.51399"
                        z3="-0.49449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.19969"
                        y3="-0.16222"
                        z3="-0.16102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.17526"
                        y3="0.40835"
                        z3="-0.03684"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86385"
                        y3="-0.54354"
                        z3="-0.06915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58669"
                        y3="-0.0095"
                        z3="0.0762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52303"
                        y3="1.19632"
                        z3="-0.24603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.16408"
                        y3="1.76631"
                        z3="-0.12227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50853"
                        y3="2.15614"
                        z3="-0.22421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.62989"
                        y3="-1.91551"
                        z3="1.40169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.19728"
                        y3="-0.1530"
                        z3="1.33304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.34072"
                        y3="-0.26709"
                        z3="-1.07814"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.67513"
                        y3="-0.65611"
                        z3="-0.94019"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.53364"
                        y3="-0.54292"
                        z3="1.46111"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.28417"
                        y3="-0.79807"
                        z3="0.31121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57585"
                        y3="1.51251"
                        z3="-0.34141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.75321"
                        y3="-2.51588"
                        z3="1.6881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.49285"
                        y3="-2.58414"
                        z3="1.55363"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.73802"
                        y3="-1.13515"
                        z3="2.16658"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.88805"
                        y3="-0.16587"
                        z3="-2.06717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9852"
                        y3="-0.64622"
                        z3="2.4497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.32909"
                        y3="-1.10348"
                        z3="0.38787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.4678999999999</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/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/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-16586.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=000189443.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189443</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 6 6 6 6 9 9 10 10 10 12 12 13 13 14 16 16 16 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 15 17 19 7 8 9 16 11 13 11 12 14 17 18 15 22 15 23 24 25 20 19 26 21 21 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7182 1.7057 1.708 1.7206 1.7208 1.444 1.4517 1.765 1.7463 1.3922 1.3991 1.4096 1.4763 1.4023 1.4047 1.4026 1.3968 1.1034 1.4035 1.1005 1.1022 1.098 1.398 1.3968 1.0924 1.399 1.3967 1.0917 1.0913</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 8 8 9 6 6 11 11 11 12 1 1 9 10 10 17 9 9 15 2 2 10 3 3 13 6 6 6 23 23 24 4 4 12 12 12 19 5 5 18 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 9 16 9 16 16 11 13 13 12 14 14 9 10 10 17 18 18 15 22 22 10 15 15 13 14 14 23 24 25 24 25 25 12 20 20 19 26 26 18 21 21 21 27 27 20 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.9796 108.1633 109.1265 106.4219 108.7291 103.0965 123.8969 116.6197 119.4535 121.0242 118.305 120.67 121.1482 117.2594 121.5922 120.8643 120.1931 118.9425 119.8979 120.2665 119.8322 119.9777 119.678 120.3435 119.8673 119.7333 120.3991 113.3831 112.3209 113.9587 104.8858 106.5517 104.9513 119.4464 118.8184 121.7352 118.9102 120.3526 120.7371 118.8889 118.9354 122.1757 119.29 120.3136 120.3964 118.9464 120.5351 120.5186</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 17 17 9 9 22 22 2 2 10 10 4 4 12 12 12 12 26 26 5 5 18 18 17 17 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 1 10 1 10 15 22 15 22 1 9 1 9 17 18 17 18 2 15 2 15 4 20 4 20 19 26 19 26 3 14 3 14 3 13 3 13 21 27 21 27 5 21 5 21 20 28 20 28 19 28 19 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">42.6326 -135.3609 172.7949 -5.1985 -72.8585 109.1481 -48.2475 70.4425 -170.3728 179.2175 -62.0926 57.0922 66.5512 -174.7588 -55.5741 0.8731 -179.0222 178.8129 -1.0824 178.7471 -0.5814 0.6598 -178.6687 0.8012 -179.2996 -178.8547 1.0444 90.5892 -89.5516 -89.7629 90.0962 179.0647 -0.5953 -0.5926 179.7475 -0.2444 179.7667 179.8947 -0.0942 -179.7692 0.3401 0.0926 -179.7981 179.9584 -0.2314 -0.7101 179.1 0.3552 -179.4552 -179.9838 0.2058 -179.9519 0.0757 0.0371 -179.9353 179.9394 -0.0378 -0.1703 179.8525 -179.9966 0.014 -0.0194 179.9912 0.02 -179.9906 179.9923 -0.0182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 13530 NPrTT= 64717 LenC2= 10906 LenP2D= 32473.</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= 272 RedAO= T EigKep= 2.70D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 154</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="78">0.00101 0.00959 0.01058 0.01662 0.01721 0.01743 0.02025 0.02049 0.02071 0.02074 0.02091 0.02092 0.02105 0.02114 0.02119 0.02122 0.02126 0.02127 0.02195 0.02422 0.03051 0.06561 0.06986 0.08393 0.08883 0.11488 0.13062 0.15362 0.15949 0.15999 0.16001 0.16010 0.16057 0.16509 0.18843 0.21492 0.22411 0.23680 0.24267 0.24816 0.24881 0.24994 0.25000 0.25003 0.25015 0.25071 0.25128 0.25263 0.25814 0.28182 0.28642 0.30522 0.33407 0.33521 0.33542 0.33646 0.33784 0.34122 0.34373 0.34582 0.34632 0.34699 0.35077 0.35863 0.41630 0.41797 0.41862 0.42260 0.44974 0.45391 0.45567 0.45777 0.45963 0.46561 0.47599 0.48251 0.53110 0.96694</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.18251419D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065832 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">3.42637 3.40461 3.40658 3.43841 3.43485 3.07300 3.09310 3.65397 3.61243 2.64984 2.64842 2.68174 2.82967 2.68647 2.67325 2.67923 2.65660 2.07332 2.67233 2.07444 2.07711 2.07571 2.66030 2.65726 2.06665 2.66158 2.66825 2.06608 2.06596 2.10973 1.92367 1.90359 1.80885 1.86768 1.82954 2.17539 1.98023 2.12584 2.11691 2.05124 2.11501 2.10851 2.07166 2.10290 2.13113 2.08791 2.06414 2.07049 2.07873 2.13391 2.07121 2.09344 2.11852 2.06878 2.11704 2.09737 1.86934 1.82149 1.85880 1.96471 1.97826 1.95836 2.08804 2.06655 2.12860 2.08760 2.09110 2.10449 2.07627 2.07908 2.12783 2.08530 2.09869 2.09920 2.07290 2.10779 2.10250 0.86278 -2.21639 -3.13918 0.06484 -1.18332 2.02070 -0.94200 1.14472 -3.06387 3.03132 -1.16515 0.90945 1.11779 -3.07868 -1.00408 0.07884 -3.07897 -3.13014 -0.00476 3.08645 -0.04359 0.00528 -3.12475 -0.02009 3.13738 3.12916 0.00344 1.56283 -1.57529 -1.58670 1.55836 -3.13785 -0.00292 0.01139 -3.13686 0.00199 -3.14056 3.14016 -0.00239 3.14087 -0.00078 0.00261 -3.13904 3.13799 -0.00464 -0.01555 3.12501 -0.00421 3.13845 -3.13906 0.00360 3.14146 0.00034 0.00081 -3.14031 3.13981 -0.00135 -0.00173 3.14030 -3.14142 0.00063 -0.00026 -3.14140 0.00054 -3.14151 -3.14153 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 -0.00005 0.00013 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00007 -0.00012 -0.00008 0.00004 0.00008 0.00004 -0.00006 0.00077 0.00030 -0.00010 0.00001 0.00009 -0.00010 0.00012 0.00003 0.00007 0.00006 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00008 0.00004 -0.00010 0.00011 -0.00015 0.00010 -0.00021 0.00011 0.00001 -0.00008 0.00007 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00006 -0.00008 0.00008 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00019 -0.00003 -0.00020 0.00010 0.00011 0.00016 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00008 -0.00003 -0.00010 0.00000 -0.00007 -0.00165 -0.00164 -0.00157 -0.00175 -0.00174 -0.00167 -0.00163 -0.00162 -0.00155 -0.00018 -0.00027 -0.00012 -0.00021 0.00018 0.00000 0.00011 -0.00007 -0.00005 0.00004 0.00000 0.00009 0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00012 0.00000 0.00017 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00005 0.00010 0.00023 0.00028 0.00001 -0.00005 -0.00016 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00008 -0.00004 -0.00005 -0.00009 -0.00010 -0.00005 -0.00009 0.00020 0.00007 0.00000 -0.00004 -0.00002 0.00008 -0.00005 0.00000 -0.00004 0.00000 0.00002 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00006 0.00000 -0.00007 -0.00009 0.00006 0.00003 -0.00003 0.00009 -0.00006 -0.00002 0.00010 -0.00008 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00007 0.00005 0.00017 0.00016 0.00017 0.00015 -0.00059 -0.00061 -0.00061 -0.00059 -0.00061 -0.00060 -0.00062 -0.00064 -0.00064 -0.00016 0.00026 -0.00014 0.00028 -0.00018 0.00012 -0.00018 0.00011 0.00017 -0.00023 0.00020 -0.00021 0.00016 0.00011 0.00013 0.00009 -0.00009 0.00006 -0.00006 0.00008 -0.00004 0.00002 0.00000 0.00006 -0.00002 0.00002 -0.00006 -0.00002 0.00021 0.00003 -0.00010 -0.00028 -0.00001 0.00018 -0.00016 0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00001 -0.00016 -0.00013 -0.00004 -0.00001 0.00000 -0.00014 0.00098 0.00037 -0.00009 -0.00004 0.00007 -0.00002 0.00007 0.00004 0.00003 0.00005 -0.00002 0.00007 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00003 0.00011 -0.00003 -0.00004 0.00011 -0.00022 0.00001 -0.00015 0.00014 -0.00002 0.00001 0.00001 -0.00003 0.00011 -0.00008 0.00004 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00014 -0.00003 -0.00020 0.00006 0.00010 0.00016 0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00006 -0.00002 0.00014 0.00005 0.00016 0.00008 -0.00224 -0.00225 -0.00218 -0.00234 -0.00235 -0.00227 -0.00225 -0.00226 -0.00218 -0.00034 -0.00001 -0.00026 0.00007 0.00000 0.00012 -0.00007 0.00005 0.00013 -0.00019 0.00020 -0.00012 0.00017 0.00017 0.00010 0.00009 -0.00013 0.00018 -0.00006 0.00025 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00026 0.00013 0.00013 0.00001 0.00000 0.00013 -0.00032 -0.00019 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">3.42636 3.40445 3.40645 3.43837 3.43484 3.07300 3.09295 3.65495 3.61280 2.64975 2.64838 2.68181 2.82965 2.68654 2.67328 2.67926 2.65665 2.07330 2.67240 2.07446 2.07710 2.07571 2.66033 2.65728 2.06666 2.66161 2.66825 2.06609 2.06597 2.10976 1.92377 1.90357 1.80882 1.86779 1.82932 2.17540 1.98008 2.12598 2.11690 2.05125 2.11502 2.10849 2.07177 2.10283 2.13117 2.08790 2.06411 2.07044 2.07879 2.13389 2.07119 2.09346 2.11852 2.06881 2.11703 2.09734 1.86920 1.82146 1.85860 1.96478 1.97836 1.95852 2.08805 2.06656 2.12857 2.08766 2.09107 2.10446 2.07629 2.07911 2.12778 2.08533 2.09865 2.09921 2.07291 2.10776 2.10251 0.86284 -2.21641 -3.13904 0.06489 -1.18316 2.02078 -0.94424 1.14247 -3.06604 3.02898 -1.16750 0.90717 1.11554 -3.08094 -1.00627 0.07850 -3.07898 -3.13040 -0.00469 3.08645 -0.04346 0.00521 -3.12470 -0.01996 3.13718 3.12936 0.00332 1.56300 -1.57512 -1.58660 1.55845 -3.13798 -0.00274 0.01133 -3.13661 0.00196 -3.14054 3.14013 -0.00237 3.14085 -0.00079 0.00259 -3.13905 3.13825 -0.00451 -0.01542 3.12501 -0.00421 3.13858 -3.13937 0.00342 3.14150 0.00037 0.00081 -3.14033 3.13982 -0.00135 -0.00172 3.14030 -3.14142 0.00062 -0.00025 -3.14140 0.00053 -3.14151 -3.14152 -0.00037</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">0.000129 0.000016 0.004332 0.000658</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">-9.869953e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 6 6 6 6 9 9 10 10 10 12 12 13 13 14 16 16 16 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 15 17 19 7 8 9 16 11 13 11 12 14 17 18 15 22 15 23 24 25 20 19 26 21 21 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8132 1.8016 1.8027 1.8195 1.8176 1.6262 1.6368 1.9336 1.9116 1.4022 1.4015 1.4191 1.4974 1.4216 1.4146 1.4178 1.4058 1.0972 1.4141 1.0977 1.0992 1.0984 1.4078 1.4062 1.0936 1.4084 1.412 1.0933 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 8 8 9 6 6 11 11 11 12 1 1 9 10 10 17 9 9 15 2 2 10 3 3 13 6 6 6 23 23 24 4 4 12 12 12 19 5 5 18 17 17 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 9 16 9 16 16 11 13 13 12 14 14 9 10 10 17 18 18 15 22 22 10 15 15 13 14 14 23 24 25 24 25 25 12 20 20 19 26 26 18 21 21 21 27 27 20 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.8789 110.2181 109.0679 103.6396 107.0099 104.8247 124.6405 113.4588 121.8015 121.2902 117.5273 121.181 120.8089 118.6973 120.4875 122.1049 119.6286 118.2663 118.6304 119.1024 122.2638 118.6714 119.9454 121.3821 118.5321 121.2975 120.1704 107.1053 104.3639 106.5015 112.5698 113.3461 112.206 119.6357 118.4044 121.9598 119.6107 119.8111 120.5782 118.9613 119.1228 121.9159 119.4789 120.2458 120.2753 118.7682 120.7676 120.4642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 11 11 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 17 17 9 9 22 22 2 2 10 10 4 4 12 12 12 12 26 26 5 5 18 18 17 17 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 1 10 1 10 15 22 15 22 1 9 1 9 17 18 17 18 2 15 2 15 4 20 4 20 19 26 19 26 3 14 3 14 3 13 3 13 21 27 21 27 5 21 5 21 20 28 20 28 19 28 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">49.4335 -126.9898 -179.8616 3.7151 -67.7991 115.7776 -53.9725 65.5877 -175.5467 173.6817 -66.7581 52.1075 64.0445 -176.3952 -57.5297 4.517 -176.4119 -179.344 -0.2729 176.8403 -2.4973 0.3026 -179.0351 -1.1511 179.7583 179.2876 0.1971 89.5435 -90.2577 -90.9112 89.2875 -179.7856 -0.1672 0.6527 -179.729 0.1142 -179.9408 179.918 -0.137 179.9586 -0.0447 0.1498 -179.8536 179.7934 -0.266 -0.8909 179.0496 -0.2411 179.82 -179.8547 0.2065 179.9923 0.0193 0.0466 -179.9264 179.8978 -0.0772 -0.0989 179.9262 -179.99 0.0359 -0.0151 -179.9892 0.0308 -179.995 -179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.415823"
                                 y3="-2.200521"
                                 z3="0.006907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.060856"
                                 y3="2.953196"
                                 z3="-0.111285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.904225"
                                 y3="3.814473"
                                 z3="-0.326955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.283572"
                                 y3="0.157034"
                                 z3="2.757691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.600129"
                                 y3="-0.970458"
                                 z3="-2.356764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="3.546002"
                                 y3="-1.301467"
                                 z3="-0.2309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.179989"
                                 y3="-2.376717"
                                 z3="-1.1226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.736726"
                                 y3="-0.513994"
                                 z3="-0.49449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.199689"
                                 y3="-0.162216"
                                 z3="-0.161022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.175255"
                                 y3="0.40835"
                                 z3="-0.036837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.863846"
                                 y3="-0.543539"
                                 z3="-0.069153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.586689"
                                 y3="-0.009499"
                                 z3="0.076199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.523031"
                                 y3="1.196321"
                                 z3="-0.246025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.164082"
                                 y3="1.766312"
                                 z3="-0.12227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.508533"
                                 y3="2.156141"
                                 z3="-0.224206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.629891"
                                 y3="-1.915507"
                                 z3="1.401694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.197277"
                                 y3="-0.152997"
                                 z3="1.333043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.340719"
                                 y3="-0.267087"
                                 z3="-1.078142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.675129"
                                 y3="-0.656112"
                                 z3="-0.940192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.533641"
                                 y3="-0.542918"
                                 z3="1.461107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.284173"
                                 y3="-0.798065"
                                 z3="0.311214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.575853"
                                 y3="1.512508"
                                 z3="-0.341408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.753209"
                                 y3="-2.515885"
                                 z3="1.688095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.492854"
                                 y3="-2.584136"
                                 z3="1.553629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.738021"
                                 y3="-1.135148"
                                 z3="2.166578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.888047"
                                 y3="-0.165867"
                                 z3="-2.067173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.985197"
                                 y3="-0.646222"
                                 z3="2.449695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.32909"
                                 y3="-1.103482"
                                 z3="0.387869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.4678999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
                            size="3">0.2580605 0.1396357 0.1154631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dictRef="g:totaloccup"
                             rows="272">0.74383 1.22401 0.97497 1.00872 1.09535 0.92659 1.80269 1.78399 1.80187 0.22648 0.22818 0.22697 0.93242 0.69237 0.91629 0.87064 0.52692 0.92294 0.74383 1.22402 0.97485 1.00891 1.09596 0.91784 1.79309 1.79378 1.80176 0.22740 0.22723 0.22709 0.80891 0.81886 0.91396 0.69037 0.70135 0.92485 0.74383 1.22402 0.97467 1.00932 1.09378 0.91823 1.80295 1.78369 1.80211 0.22663 0.22819 0.22735 0.93399 0.68898 0.91564 0.89454 0.51836 0.94300 0.74381 1.22404 0.97451 1.00951 1.08821 0.92873 1.79794 1.80169 1.78930 0.22719 0.22731 0.22782 0.86794 0.91088 0.75908 0.82502 0.93333 0.64529 0.74382 1.22404 0.97440 1.00983 1.08886 0.92572 1.79757 1.80175 1.78963 0.22725 0.22750 0.22776 0.86312 0.90970 0.76359 0.82168 0.94313 0.65450 0.74088 1.22761 0.97445 1.00676 1.14800 0.40612 1.80011 1.80056 1.80019 0.20803 0.20755 0.20816 0.75182 0.76049 0.75333 0.36204 0.31600 0.40096 1.13254 0.85906 0.95642 1.03017 1.20919 1.07423 1.12874 0.44466 0.34049 0.37739 1.13252 0.85908 0.95531 1.02196 1.03634 1.14655 1.23231 0.32659 0.39991 0.46695 1.17419 0.81377 0.73498 0.55050 0.90024 0.91351 0.86318 -0.07735 0.04309 0.23841 1.17427 0.81373 0.74995 0.33830 0.91476 0.90085 0.81257 -0.16331 -0.37231 0.20852 1.17432 0.81369 0.73565 0.75320 0.94360 0.82182 0.84072 0.04956 0.00964 0.24436 1.17427 0.81378 0.74758 0.39384 0.89184 0.82170 0.91683 -0.10167 0.20705 -0.27207 1.17435 0.81393 0.74862 0.58177 0.96619 0.90045 0.75689 0.13780 -0.04000 0.19294 1.17432 0.81371 0.74071 0.71865 0.87528 0.89241 0.84283 0.01118 0.05241 0.24706 1.17429 0.81387 0.74210 0.62692 0.93669 0.82790 0.85599 -0.04827 -0.04117 0.24460 1.17407 0.81425 0.72631 0.77218 0.98004 0.96062 0.85906 0.24006 0.20955 0.09443 1.17434 0.81378 0.74392 0.69325 0.91024 0.85254 0.84145 0.08591 0.23923 0.00267 1.17434 0.81392 0.75144 0.53266 0.89746 0.78742 0.94595 0.00322 0.18703 0.20826 1.17436 0.81397 0.75349 0.60414 0.90742 0.84250 0.85390 0.01891 0.23028 -0.04742 1.17435 0.81403 0.75360 0.50817 0.89470 0.78199 0.95170 -0.01957 0.19859 0.12753 1.17436 0.81406 0.75382 0.52647 0.93993 0.78533 0.90153 0.16152 0.21464 -0.06371 0.49658 0.18311 0.49638 0.22342 0.49700 0.19535 0.49890 0.22726 0.51030 0.21089 0.51163 0.22551 0.51172 0.22432</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0024 0.4077 4.2359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.2237 -166.8716 -161.3724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9596 9.9523 -10.9242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7345 -1.3823 4.1168 3.9596 9.9523 -10.9242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-131.3984 -28.3738 7.8988 1.4239 -20.8345 97.7030 1.0996 -12.3065 23.2617 -24.9882</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7722.4193 -3204.4351 -1526.5426 29.8350 -58.2970 -25.9634 -75.6418 -129.0944 -33.5617 -1745.7655 -1472.9565 -807.8434 -155.7997 22.4490 -6.7236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.413435"
                                 y3="-2.27089"
                                 z3="0.190317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.170398"
                                 y3="3.043409"
                                 z3="-0.168322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.940031"
                                 y3="3.942107"
                                 z3="-0.451314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.368696"
                                 y3="0.250301"
                                 z3="2.883825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.686855"
                                 y3="-1.026439"
                                 z3="-2.461408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="3.680968"
                                 y3="-1.305726"
                                 z3="-0.225707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.413114"
                                 y3="-2.458008"
                                 z3="-1.34146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.964206"
                                 y3="-0.297382"
                                 z3="-0.350796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.167078"
                                 y3="-0.10695"
                                 z3="-0.126364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.218716"
                                 y3="0.4365"
                                 z3="-0.016882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.831716"
                                 y3="-0.51763"
                                 z3="-0.006292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.651158"
                                 y3="0.017543"
                                 z3="0.104718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.514755"
                                 y3="1.243563"
                                 z3="-0.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.138441"
                                 y3="1.805378"
                                 z3="-0.156905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.489457"
                                 y3="2.205292"
                                 z3="-0.277748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.775082"
                                 y3="-2.118954"
                                 z3="1.501741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.294025"
                                 y3="-0.107649"
                                 z3="1.358595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.398981"
                                 y3="-0.270247"
                                 z3="-1.064925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.743867"
                                 y3="-0.664491"
                                 z3="-0.95025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.640598"
                                 y3="-0.502962"
                                 z3="1.46943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.380097"
                                 y3="-0.786165"
                                 z3="0.300403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.572704"
                                 y3="1.513976"
                                 z3="-0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.857015"
                                 y3="-2.70641"
                                 z3="1.632504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.675644"
                                 y3="-2.747653"
                                 z3="1.458455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.874908"
                                 y3="-1.300118"
                                 z3="2.227042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.926337"
                                 y3="-0.184016"
                                 z3="-2.047365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.109978"
                                 y3="-0.589497"
                                 z3="2.453071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.426847"
                                 y3="-1.094385"
                                 z3="0.367744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.4678999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.556880 0.000000 6.429892 3.250002 0.000000 4.097241 4.142025 5.974969 0.000000 5.881604 5.846997 8.523060 6.419638 0.000000 3.432403 6.515674 5.533670 6.131030 8.665843 0.000000 3.373340 7.256061 6.627503 6.932076 8.301396 1.626163 0.000000 4.989695 6.987670 5.208550 7.132208 9.906018 1.636797 2.838240 0.000000 2.803246 4.589691 4.068415 4.657313 7.298924 1.933597 2.925156 2.812571 0.000000 2.787922 2.779317 4.139830 3.125896 5.299072 4.276271 4.829376 5.245261 2.449355 0.000000 1.813156 4.088485 4.616888 3.712723 6.061444 2.964368 3.494475 4.152670 1.402237 1.419114 0.000000 3.083310 3.075962 5.348646 2.803105 4.109788 5.503798 5.819505 6.638502 3.827248 1.497398 2.542322 0.000000 4.120047 4.102348 2.765309 5.097714 7.863691 2.803661 3.958047 2.895095 1.401482 2.860957 2.449829 4.358336 0.000000 4.100262 1.801641 2.810340 3.733065 6.050901 4.715209 5.504826 5.267561 2.788063 1.421617 2.428926 2.543121 2.444242 0.000000 4.627430 2.790921 1.802684 4.688984 7.304744 4.139163 5.155415 4.282825 2.414239 2.472757 2.814359 3.846555 1.405812 1.414134 0.000000 3.611590 7.341448 6.627087 5.829407 9.407684 1.911615 2.886134 2.857277 3.047058 4.978653 3.674480 5.996697 4.002307 5.601486 5.204783 0.000000 3.657160 3.677387 6.132171 1.819530 4.600242 6.296502 6.736907 7.459218 4.701759 2.548517 3.435295 1.414622 5.252444 3.445766 4.726737 6.395302 0.000000 3.672586 3.646043 6.078443 4.114011 2.785024 6.224330 6.216367 7.397786 4.664382 2.520207 3.408710 1.417790 5.203396 3.401651 4.676311 6.937186 2.431234 0.000000 4.600497 4.580685 7.333238 4.602001 1.817644 7.487612 7.388648 8.736398 5.994073 3.809206 4.674247 2.440811 6.578735 4.669258 6.006296 8.041288 2.782603 1.406164 0.000000 4.604008 4.621782 7.388594 2.780190 4.101240 7.557993 7.840801 8.797621 6.035933 3.847206 4.709519 2.468043 6.629410 4.717472 6.058443 7.589782 1.407770 2.831735 2.427264 0.000000 5.019411 5.018716 7.928787 4.100837 2.789163 8.094907 8.137869 9.379711 6.596133 4.348871 5.227731 2.851552 7.209657 5.228998 6.613224 8.350239 2.435539 2.460714 1.408449 1.411979 0.000000 4.962118 4.987760 2.927063 6.051117 8.890378 2.825579 4.091649 2.284240 2.159542 3.957534 3.431374 5.454861 1.097152 3.453322 2.196989 4.092773 6.328019 6.270913 7.655853 7.713065 8.306028 0.000000 2.870656 7.247306 7.027512 5.307031 8.745993 2.468555 3.035690 3.765256 3.213538 4.696646 3.402682 5.484312 4.395709 5.563170 5.444639 1.097748 5.775967 6.390345 7.376429 6.862999 7.605106 4.726808 0.000000 4.472348 8.388027 7.475538 6.895901 10.294867 2.430007 3.085028 3.059491 3.972136 6.022475 4.679130 7.036145 4.855062 6.627645 6.139857 1.099157 7.453581 7.909191 9.001643 8.613863 9.337824 4.767520 1.827404 0.000000 4.131881 7.075246 6.196633 5.507318 9.765257 2.460411 3.779970 2.972760 3.143064 4.980843 3.855008 6.064478 3.812299 5.411885 4.924657 1.098417 6.342863 7.159565 8.279187 7.595543 8.492420 3.842722 1.835004 1.824078 0.000000 3.851857 3.810317 5.875463 4.981589 2.915745 6.001546 5.846288 7.097238 4.522415 2.724679 3.447338 2.178948 4.993590 3.434361 4.528574 6.989014 3.426600 1.093626 2.176679 3.925336 3.448991 5.994065 6.540977 7.902478 7.291823 0.000000 5.329954 5.358249 8.097746 2.899213 4.967474 8.269685 8.630568 9.501990 6.803512 4.721785 5.520323 3.453846 7.391780 5.531408 6.828022 8.088167 2.174337 3.925013 3.423778 1.093323 2.178444 8.451649 7.327595 9.101321 8.019631 5.018628 0.000000 5.960247 5.960374 8.961473 4.960588 2.925116 9.129576 9.106358 10.446315 7.673778 5.442075 6.296202 3.944793 8.302781 6.297326 7.690239 9.327979 3.430745 3.449596 2.180445 2.180408 1.093261 9.399095 8.533500 10.294817 9.487991 4.349149 2.517467 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2399845 0.1305638 0.1085578</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= 253 255 256 256 256 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 13530 NPrTT= 64717 LenC2= 10751 LenP2D= 31780.</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= 272 RedAO= T EigKep= 3.43D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 251 251 253 253 253 MxSgAt= 28 MxSgA2= 28.</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">-3346.17911856368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.17003426246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009084301225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.63068670326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460652440796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.63073267505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045971790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77111265512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140379980070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77768496425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006572309138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77923362291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001548658659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77947161483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237991911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77951484851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043233682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77951751427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002665764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77951834923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000834959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953087265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012523417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953557250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004699850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953540283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.77953560681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</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">-3346.77953561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.338881172751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.318558819877e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.868215169014e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243822 IEndB=      243822 NGot=   402653184 MDV=   402500259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500259 LenY=   402425834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.18124315e+00 1.60401453e-01 1.66655076e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013794255 -0.045012857 0.004389298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036472080 0.031443457 0.001175791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015814050 0.046237037 -0.003209799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024211284 0.008236410 0.039721445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025194053 -0.008545119 -0.038515775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062077361 0.024477755 0.095750242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044143980 -0.146725450 -0.121497528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.152445098 0.101229196 -0.031449201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030454429 0.039641735 0.002819350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004593659 -0.000591800 -0.002266043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693782 0.025152088 -0.000752141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699497 -0.000454305 -0.001546626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009739548 0.005168655 0.000170910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023967542 -0.023205472 -0.000512330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024055 -0.031407115 0.000699339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881037 -0.029859995 0.074306810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015742689 -0.005171282 -0.022655571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002483889 0.000757531 -0.002134101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013032753 0.004384244 0.019139626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292112 -0.001077032 0.005682394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006306462 -0.001761313 0.002440922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004262026 -0.003745280 0.000646732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406242 0.002176192 -0.007515998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003267941 0.001086724 -0.010364323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376379 0.008026569 -0.004864747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246335 0.000055406 -0.000722450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245239 -0.000051210 0.001330480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498495 -0.000464768 -0.000266706</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.152445098</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036406134</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">-3346.87762411793</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763253603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008418097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763081878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001717252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763261385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001795071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763268338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763268598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763268659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763268661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763268673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</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">-3346.87763269</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">3.336279648025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.299506796474e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.774845021221e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243822 IEndB=      243822 NGot=   402653184 MDV=   402500259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500259 LenY=   402425834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-100.745740 -100.741691 -100.737132 -100.729733 -100.723552 -88.311094 -18.775751 -18.775067 -10.022563 -10.020315 -10.014937 -9.999195 -9.994842 -9.990927 -9.988822 -9.972938 -9.969210 -9.964084 -9.953656 -9.952963 -9.952493 -9.224578 -9.220521 -9.215970 -9.208665 -9.202523 -7.902890 -7.050732 -7.046813 -7.042319 -7.036623 -7.035810 -7.034522 -7.032620 -7.031533 -7.028469 -7.027893 -7.027103 -7.020698 -7.020247 -7.014478 -7.014073 -5.922547 -5.920963 -5.920125 -0.982796 -0.889721 -0.882301 -0.850417 -0.839526 -0.817609 -0.812210 -0.789219 -0.773970 -0.754683 -0.734315 -0.712107 -0.698595 -0.682190 -0.630659 -0.624430 -0.588667 -0.570674 -0.559727 -0.507480 -0.501647 -0.488965 -0.470916 -0.464776 -0.452911 -0.445304 -0.440414 -0.435068 -0.426927 -0.416740 -0.414375 -0.410923 -0.397703 -0.394897 -0.389549 -0.382726 -0.363654 -0.362854 -0.358904 -0.338742 -0.330716 -0.314964 -0.309088 -0.305763 -0.295713 -0.294341 -0.289937 -0.288211 -0.272049 -0.267841 -0.263217 -0.254706 -0.252052 -0.248803 -0.245518 -0.239386 -0.108520 -0.100636 -0.096616 -0.085716 -0.075676 -0.071365 -0.054048 -0.040492 -0.034782 -0.032528 -0.027237 -0.003685 0.007950 0.046172 0.056142 0.078228 0.099575 0.107492 0.120398 0.126734 0.130759 0.135163 0.142247 0.166689 0.172039 0.176385 0.186960 0.192919 0.199527 0.215028 0.227153 0.228098 0.243935 0.247613 0.251344 0.259501 0.272544 0.290950 0.299082 0.305208 0.312961 0.318957 0.322655 0.334208 0.341545 0.345412 0.347984 0.350247 0.354069 0.359560 0.365753 0.368509 0.381088 0.382587 0.392679 0.397375 0.415359 0.426351 0.436869 0.437275 0.455365 0.462386 0.475488 0.481888 0.493316 0.507136 0.518613 0.520935 0.533111 0.538331 0.549418 0.572831 0.581332 0.590764 0.610010 0.612680 0.622135 0.626404 0.652095 0.661915 0.668876 0.673900 0.679480 0.689734 0.694750 0.698085 0.714634 0.722417 0.727533 0.733271 0.744630 0.750431 0.770854 0.786829 0.790977 0.806781 0.812425 0.830338 0.856265 0.879797 0.883057 0.890025 0.894730 0.914470 0.919867 0.930202 0.962607 0.984273 1.011229 1.021394 1.029106 1.043971 1.062023 1.091483 1.115506 1.124425 1.146620 1.173301 1.182474 1.217016 1.228470 1.275116 1.323905 1.373171 1.411907 1.527457 5.047466 5.073505 5.100501 5.834969 5.837129 5.856830 5.862765 5.863724 5.866234 5.873681 5.877149 5.884247 5.888109 5.890751 5.893571 5.908980 5.930797 5.950577 7.354492 8.731939 8.775911 8.828745 8.858831 8.904349 22.185749 22.380249 22.485362 22.494922 22.502977 22.544944 22.577902 22.626501 22.629865 22.642137 22.646198 22.745820 22.759695 41.402104 41.435942 191.602065 217.629318 217.680169 217.735898 217.765420 217.821685</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">137.016782 137.016804 137.016837 137.016855 137.016872 121.098158 29.119280 29.119041 15.954837 15.954928 15.955322 15.955258 15.956287 15.952706 15.953521 15.953757 15.953053 15.953970 15.953616 15.954467 15.955038 21.398447 21.398427 21.398364 21.398271 21.398154 18.406278 20.478902 20.478648 20.478567 20.497633 20.498368 20.479104 20.497756 20.498607 20.478907 20.497971 20.498500 20.497650 20.497760 20.497707 20.497806 17.468881 17.474561 17.475938 2.585851 2.840144 1.792788 1.859260 2.393956 2.458865 2.662179 2.588998 2.628945 2.052691 1.969287 1.795471 2.297923 2.331307 2.142893 1.711860 1.553296 2.145073 1.875421 1.694053 1.505063 1.539680 1.353964 1.897203 1.585621 1.841838 1.442495 2.121212 1.372057 1.582289 2.003511 1.309864 1.891249 1.685320 1.897560 1.580267 1.858914 1.562677 1.739263 1.731808 1.892916 2.314139 2.253010 2.206639 2.353807 2.355397 2.281738 2.412451 1.801154 1.475947 2.165731 2.109526 2.123716 2.201159 2.366118 1.925658 2.307816 2.273438 1.768489 1.632065 1.692574 2.786038 2.818105 2.640494 2.936210 2.833955 2.638359 2.719276 2.905481 2.085511 1.877981 1.285885 1.404922 1.121427 1.098255 1.259732 1.243537 1.527595 1.100376 1.571247 1.520632 1.515313 1.692693 1.323049 1.237712 1.452710 1.433669 1.581647 1.466598 1.462104 1.357549 1.271885 1.679705 1.558775 1.732919 1.806407 2.159828 2.023082 2.054948 2.028844 1.813893 2.036262 1.788462 2.073259 1.756523 1.999711 1.828208 1.815012 1.968209 2.223871 1.991201 2.017126 2.170545 1.930766 2.056375 1.862550 2.115915 2.314532 2.644624 2.461311 2.483871 2.751666 2.203877 2.566662 2.613986 2.192522 2.947169 2.423381 3.296674 2.394646 2.762622 2.786489 3.182934 3.072310 2.947672 3.105310 3.026163 3.082733 2.767838 2.911133 2.904416 2.910978 2.778559 3.003095 2.860090 2.735128 2.828338 2.661965 2.676221 2.676842 2.810417 2.900876 2.964964 2.879225 2.983459 3.130781 2.950134 2.940184 2.919643 2.975481 3.020167 2.994832 2.854497 3.054640 3.081237 3.091753 3.098715 2.992981 2.893177 2.823484 3.668255 3.595866 2.899535 3.217486 3.266579 3.734200 3.885623 2.791046 3.845431 4.738835 3.199716 4.719216 13.876276 13.842446 13.859123 16.517906 16.520889 16.518324 16.559947 16.526860 16.517159 16.518822 16.560460 16.561172 16.559274 16.556539 16.574972 16.518515 16.504705 16.511244 29.764102 34.839685 34.863883 34.880912 34.890929 34.927064 57.407123 57.402738 57.407215 57.395779 57.407292 57.407911 57.407128 57.400748 57.398067 57.401524 57.389427 57.384347 57.389531 105.857978 105.853493 495.382220 561.872480 561.913735 561.978874 562.024391 562.083535</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.336279648025D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4846.300S</scalar>
               </property>
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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">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">0.74385 1.22398 0.97526 1.00910 1.09664 0.92961 1.80251 1.78236 1.80211 0.22683 0.22881 0.22727 0.92548 0.66489 0.91565 0.90949 0.56444 0.94235 0.74385 1.22398 0.97518 1.00927 1.09792 0.92288 1.79172 1.79311 1.80217 0.22789 0.22771 0.22735 0.78646 0.80480 0.91564 0.71486 0.73769 0.94512 0.74385 1.22399 0.97504 1.00960 1.09677 0.92182 1.80236 1.78247 1.80225 0.22697 0.22878 0.22760 0.92299 0.66673 0.91425 0.90985 0.55966 0.95613 0.74384 1.22401 0.97484 1.00986 1.09022 0.93145 1.79790 1.80168 1.78777 0.22756 0.22761 0.22842 0.86284 0.90720 0.73340 0.85813 0.94905 0.67209 0.74384 1.22401 0.97474 1.01015 1.09078 0.92864 1.79743 1.80173 1.78823 0.22763 0.22778 0.22834 0.85664 0.90614 0.73961 0.85206 0.95714 0.67951 0.74103 1.22739 0.97757 1.00560 1.13224 0.61530 1.79682 1.79707 1.79755 0.20930 0.20867 0.20918 0.69631 0.70561 0.70574 0.43888 0.37122 0.44378 1.13290 0.85889 0.98128 1.02357 1.20618 1.00146 1.04449 0.49190 0.38162 0.39398 1.13286 0.85890 0.97908 1.01472 0.96065 1.05997 1.24076 0.37081 0.40924 0.51708 1.17442 0.81381 0.73773 0.59787 0.85576 0.87463 0.84069 -0.11030 0.02676 0.23543 1.17433 0.81380 0.75065 0.38336 0.90664 0.88844 0.80840 -0.14866 -0.35611 0.22203 1.17443 0.81376 0.73218 0.79355 0.92798 0.78359 0.83575 0.02572 0.01440 0.23925 1.17432 0.81384 0.74791 0.42229 0.88078 0.81981 0.90797 -0.10276 0.21413 -0.27729 1.17436 0.81394 0.75280 0.57843 0.97480 0.89027 0.75560 0.15687 -0.05434 0.19628 1.17445 0.81377 0.73681 0.76029 0.84791 0.86048 0.83434 -0.00073 0.04300 0.24131 1.17442 0.81390 0.73858 0.67342 0.92112 0.79310 0.84060 -0.07474 -0.02718 0.24064 1.17432 0.81423 0.73666 0.79076 0.97966 0.93229 0.77167 0.22549 0.19360 0.10842 1.17447 0.81380 0.74119 0.73463 0.89374 0.83742 0.80545 0.07602 0.23225 -0.00580 1.17437 0.81395 0.75318 0.54291 0.89316 0.78252 0.94177 0.00635 0.18767 0.20119 1.17448 0.81399 0.74957 0.64076 0.89064 0.82948 0.81928 0.00376 0.22560 -0.04477 1.17438 0.81407 0.75487 0.51809 0.88888 0.77907 0.94761 -0.01556 0.20096 0.12718 1.17439 0.81409 0.75515 0.53888 0.93948 0.78078 0.89218 0.16299 0.21700 -0.06251 0.49471 0.16627 0.49936 0.22199 0.50031 0.20229 0.50071 0.22731 0.50859 0.21180 0.50958 0.22485 0.50969 0.22346</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.029362 0.052388 0.028899 -0.027868 -0.034404 0.920740 -0.516250 -0.544080 -0.046790 0.557133 -0.340618 0.399004 -0.239001 -0.311626 -0.093876 -0.727083 -0.303162 -0.297064 -0.102789 -0.189550 -0.212436 0.339022 0.278643 0.297402 0.271980 0.279610 0.265567 0.266847</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">-1.22893001e+00 -1.37063723e-01 1.70778966e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1236 -0.3484 4.3408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3592</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.6309 -167.6900 -163.8165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0869 9.6916 -11.6776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5851 -0.6442 3.2293 2.0869 9.6916 -11.6776</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-146.3194 -46.5777 7.0799 7.4272 -32.7219 105.6128 1.9909 -14.4239 25.0026 -27.6312</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8247.0716 -3410.6948 -1665.9567 14.3555 -82.0272 -17.1915 -59.0262 -128.7988 -8.7122 -1850.5822 -1588.4999 -873.4495 -170.2554 29.8493 7.0960</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">-3346.8776327</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.015E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.493E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9219449,-0.4789611,2.4009059,1.55155,7.2054384,-8.6820171</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C13H7Cl5O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.22893 -0.1370637 1.7077897</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.41343526"
                        y3="-2.27089012"
                        z3="0.19031704">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010839 0.000020338 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033875 -0.000029444 -0.000007770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010320 -0.000037427 -0.000007496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010633 -0.000001339 -0.000021841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007594 0.000003202 0.000022478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000140765 -0.000018153 -0.000068527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000584 -0.000013979 -0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041868 -0.000033873 0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000126532 0.000106137 -0.000002873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024106 0.000022487 -0.000013524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001915 -0.000075378 0.000018203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008319 -0.000005185 -0.000020694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010813 -0.000035934 0.000006326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000070766 0.000038087 0.000019157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045222 0.000062108 -0.000019850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005219 -0.000035408 0.000071098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031800 0.000021207 0.000060845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003352 0.000000774 0.000027595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000031517 -0.000010806 -0.000056635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017594 -0.000002605 -0.000024255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012401 0.000007374 0.000035606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003105 -0.000001334 -0.000006243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008615 0.000005740 -0.000004765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000355 -0.000002344 -0.000010530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002536 0.000007459 -0.000005399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000569 -0.000001320 -0.000001140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001988 0.000006395 0.000008036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003956 0.000003222 0.000004327</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.17039776"
                        y3="3.04340851"
                        z3="-0.16832154"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.94003118"
                        y3="3.94210664"
                        z3="-0.45131371"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.36869641"
                        y3="0.250301"
                        z3="2.88382507"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.68685525"
                        y3="-1.02643909"
                        z3="-2.46140762"/>
                  <atom elementType="S"
                        id="a6"
                        x3="3.68096837"
                        y3="-1.30572555"
                        z3="-0.22570714"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.41311375"
                        y3="-2.458008"
                        z3="-1.34146035"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.96420589"
                        y3="-0.29738174"
                        z3="-0.35079644"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16707815"
                        y3="-0.1069496"
                        z3="-0.12636361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21871601"
                        y3="0.4365004"
                        z3="-0.01688162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.83171607"
                        y3="-0.51763014"
                        z3="-0.00629186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.65115825"
                        y3="0.01754343"
                        z3="0.1047182"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51475485"
                        y3="1.24356258"
                        z3="-0.2656072"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.13844138"
                        y3="1.8053782"
                        z3="-0.15690548"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.48945656"
                        y3="2.20529163"
                        z3="-0.27774847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.77508206"
                        y3="-2.11895378"
                        z3="1.50174055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2940246"
                        y3="-0.10764923"
                        z3="1.35859459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.39898108"
                        y3="-0.27024688"
                        z3="-1.0649249"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74386713"
                        y3="-0.66449073"
                        z3="-0.95025023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.64059823"
                        y3="-0.50296245"
                        z3="1.46942999"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38009747"
                        y3="-0.7861652"
                        z3="0.30040346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57270443"
                        y3="1.5139761"
                        z3="-0.3722001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.85701509"
                        y3="-2.70641011"
                        z3="1.63250429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.67564361"
                        y3="-2.74765259"
                        z3="1.45845463"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.87490813"
                        y3="-1.30011797"
                        z3="2.22704194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.92633733"
                        y3="-0.18401557"
                        z3="-2.04736521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.10997816"
                        y3="-0.58949713"
                        z3="2.45307069"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.42684708"
                        y3="-1.09438462"
                        z3="0.36774402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.4678999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189443</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H7Cl5O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.41344"
                        y3="-2.27089"
                        z3="0.19032"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.1704"
                        y3="3.04341"
                        z3="-0.16832"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.94003"
                        y3="3.94211"
                        z3="-0.45131"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.3687"
                        y3="0.2503"
                        z3="2.88383"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.68686"
                        y3="-1.02644"
                        z3="-2.46141"/>
                  <atom elementType="S"
                        id="a6"
                        x3="3.68097"
                        y3="-1.30573"
                        z3="-0.22571"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.41311"
                        y3="-2.45801"
                        z3="-1.34146"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.96421"
                        y3="-0.29738"
                        z3="-0.3508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16708"
                        y3="-0.10695"
                        z3="-0.12636"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21872"
                        y3="0.4365"
                        z3="-0.01688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.83172"
                        y3="-0.51763"
                        z3="-0.00629"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.65116"
                        y3="0.01754"
                        z3="0.10472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51476"
                        y3="1.24356"
                        z3="-0.26561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.13844"
                        y3="1.80538"
                        z3="-0.15691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.48946"
                        y3="2.20529"
                        z3="-0.27775"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.77508"
                        y3="-2.11895"
                        z3="1.50174"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.29402"
                        y3="-0.10765"
                        z3="1.3586"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.39898"
                        y3="-0.27025"
                        z3="-1.06493"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74387"
                        y3="-0.66449"
                        z3="-0.95025"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.6406"
                        y3="-0.50296"
                        z3="1.46943"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3801"
                        y3="-0.78617"
                        z3="0.3004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5727"
                        y3="1.51398"
                        z3="-0.3722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.85702"
                        y3="-2.70641"
                        z3="1.6325"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.67564"
                        y3="-2.74765"
                        z3="1.45846"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.87491"
                        y3="-1.30012"
                        z3="2.22704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.92634"
                        y3="-0.18402"
                        z3="-2.04737"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.10998"
                        y3="-0.5895"
                        z3="2.45307"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.42685"
                        y3="-1.09438"
                        z3="0.36774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.4678999999999</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/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/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-17280.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=000189443-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189443</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000045 0.020551 0.005287</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">-1.191870e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2537.0656175066</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.413435"
                                 y3="-2.27089"
                                 z3="0.190317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.170398"
                                 y3="3.043409"
                                 z3="-0.168322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.940031"
                                 y3="3.942107"
                                 z3="-0.451314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.368696"
                                 y3="0.250301"
                                 z3="2.883825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.686855"
                                 y3="-1.026439"
                                 z3="-2.461408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="3.680968"
                                 y3="-1.305726"
                                 z3="-0.225707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.413114"
                                 y3="-2.458008"
                                 z3="-1.34146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.964206"
                                 y3="-0.297382"
                                 z3="-0.350796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.167078"
                                 y3="-0.10695"
                                 z3="-0.126364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.218716"
                                 y3="0.4365"
                                 z3="-0.016882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.831716"
                                 y3="-0.51763"
                                 z3="-0.006292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.651158"
                                 y3="0.017543"
                                 z3="0.104718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.514755"
                                 y3="1.243563"
                                 z3="-0.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.138441"
                                 y3="1.805378"
                                 z3="-0.156905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.489457"
                                 y3="2.205292"
                                 z3="-0.277748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.775082"
                                 y3="-2.118954"
                                 z3="1.501741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.294025"
                                 y3="-0.107649"
                                 z3="1.358595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.398981"
                                 y3="-0.270247"
                                 z3="-1.064925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.743867"
                                 y3="-0.664491"
                                 z3="-0.95025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.640598"
                                 y3="-0.502962"
                                 z3="1.46943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.380097"
                                 y3="-0.786165"
                                 z3="0.300403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.572704"
                                 y3="1.513976"
                                 z3="-0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.857015"
                                 y3="-2.70641"
                                 z3="1.632504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.675644"
                                 y3="-2.747653"
                                 z3="1.458455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.874908"
                                 y3="-1.300118"
                                 z3="2.227042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.926337"
                                 y3="-0.184016"
                                 z3="-2.047365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.109978"
                                 y3="-0.589497"
                                 z3="2.453071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.426847"
                                 y3="-1.094385"
                                 z3="0.367744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.4678999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.556881 0.000000 6.429892 3.250002 0.000000 4.097241 4.142026 5.974969 0.000000 5.881604 5.846997 8.523060 6.419639 0.000000 3.432403 6.515675 5.533671 6.131029 8.665842 0.000000 3.373341 7.256061 6.627504 6.932076 8.301396 1.626162 0.000000 4.989695 6.987671 5.208551 7.132207 9.906018 1.636797 2.838240 0.000000 2.803246 4.589692 4.068416 4.657313 7.298924 1.933597 2.925156 2.812572 0.000000 2.787922 2.779318 4.139831 3.125896 5.299072 4.276271 4.829376 5.245261 2.449354 0.000000 1.813156 4.088485 4.616889 3.712722 6.061444 2.964368 3.494475 4.152670 1.402236 1.419114 0.000000 3.083309 3.075963 5.348646 2.803105 4.109788 5.503798 5.819505 6.638502 3.827248 1.497398 2.542321 0.000000 4.120048 4.102348 2.765309 5.097714 7.863691 2.803662 3.958047 2.895096 1.401483 2.860958 2.449830 4.358336 0.000000 4.100262 1.801641 2.810341 3.733064 6.050901 4.715209 5.504826 5.267561 2.788064 1.421617 2.428926 2.543121 2.444242 0.000000 4.627431 2.790921 1.802684 4.688984 7.304744 4.139164 5.155415 4.282825 2.414239 2.472758 2.814359 3.846555 1.405812 1.414135 0.000000 3.611591 7.341449 6.627088 5.829406 9.407684 1.911615 2.886134 2.857277 3.047058 4.978653 3.674480 5.996697 4.002307 5.601486 5.204783 0.000000 3.657161 3.677388 6.132171 1.819530 4.600243 6.296502 6.736907 7.459218 4.701760 2.548518 3.435296 1.414623 5.252444 3.445766 4.726738 6.395303 0.000000 3.672586 3.646043 6.078443 4.114011 2.785024 6.224330 6.216367 7.397786 4.664382 2.520207 3.408710 1.417790 5.203396 3.401651 4.676312 6.937186 2.431235 0.000000 4.600497 4.580685 7.333238 4.602001 1.817644 7.487611 7.388648 8.736398 5.994073 3.809206 4.674247 2.440811 6.578735 4.669257 6.006296 8.041288 2.782603 1.406164 0.000000 4.604007 4.621782 7.388594 2.780190 4.101240 7.557992 7.840801 8.797621 6.035933 3.847205 4.709518 2.468043 6.629410 4.717471 6.058443 7.589782 1.407770 2.831735 2.427263 0.000000 5.019410 5.018716 7.928786 4.100837 2.789163 8.094906 8.137869 9.379710 6.596132 4.348870 5.227731 2.851552 7.209657 5.228997 6.613224 8.350239 2.435539 2.460714 1.408448 1.411980 0.000000 4.962118 4.987760 2.927063 6.051116 8.890378 2.825580 4.091649 2.284240 2.159542 3.957533 3.431374 5.454860 1.097151 3.453322 2.196988 4.092773 6.328019 6.270912 7.655852 7.713065 8.306027 0.000000 2.870656 7.247306 7.027513 5.307031 8.745993 2.468555 3.035690 3.765255 3.213537 4.696645 3.402682 5.484312 4.395709 5.563170 5.444639 1.097748 5.775967 6.390345 7.376428 6.862999 7.605105 4.726807 0.000000 4.472349 8.388028 7.475539 6.895901 10.294867 2.430007 3.085028 3.059491 3.972136 6.022475 4.679131 7.036145 4.855063 6.627646 6.139858 1.099158 7.453582 7.909191 9.001644 8.613863 9.337824 4.767521 1.827404 0.000000 4.131881 7.075246 6.196633 5.507317 9.765257 2.460411 3.779970 2.972759 3.143064 4.980843 3.855008 6.064478 3.812300 5.411885 4.924657 1.098417 6.342863 7.159565 8.279187 7.595542 8.492420 3.842722 1.835004 1.824078 0.000000 3.851856 3.810317 5.875463 4.981589 2.915745 6.001545 5.846288 7.097238 4.522414 2.724678 3.447337 2.178947 4.993590 3.434361 4.528574 6.989014 3.426600 1.093625 2.176679 3.925336 3.448991 5.994064 6.540976 7.902478 7.291823 0.000000 5.329953 5.358250 8.097746 2.899213 4.967475 8.269684 8.630568 9.501990 6.803511 4.721785 5.520323 3.453846 7.391780 5.531407 6.828022 8.088167 2.174337 3.925013 3.423778 1.093323 2.178445 8.451648 7.327595 9.101321 8.019631 5.018628 0.000000 5.960246 5.960374 8.961473 4.960588 2.925116 9.129575 9.106358 10.446315 7.673778 5.442074 6.296202 3.944793 8.302781 6.297326 7.690240 9.327979 3.430744 3.449597 2.180445 2.180408 1.093261 9.399095 8.533499 10.294818 9.487990 4.349149 2.517468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H7Cl5O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.409476"
                                 y3="-2.37397"
                                 z3="0.169881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.184502"
                                 y3="2.942344"
                                 z3="-0.103902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.908014"
                                 y3="3.837463"
                                 z3="-0.548446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.226702"
                                 y3="0.148274"
                                 z3="2.95351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.820677"
                                 y3="-1.122427"
                                 z3="-2.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="3.652023"
                                 y3="-1.41252"
                                 z3="-0.415687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.324949"
                                 y3="-2.564044"
                                 z3="-1.516331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.928204"
                                 y3="-0.40565"
                                 z3="-0.607204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.146821"
                                 y3="-0.211988"
                                 z3="-0.23712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.229359"
                                 y3="0.334249"
                                 z3="-0.003168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.819045"
                                 y3="-0.621131"
                                 z3="-0.047697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.654013"
                                 y3="-0.083056"
                                 z3="0.192841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.488389"
                                 y3="1.138166"
                                 z3="-0.393861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.121658"
                                 y3="1.702757"
                                 z3="-0.161177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.465013"
                                 y3="2.101116"
                                 z3="-0.35219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.835129"
                                 y3="-2.226538"
                                 z3="1.304232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.230755"
                                 y3="-0.207979"
                                 z3="1.478501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.46217"
                                 y3="-0.369499"
                                 z3="-0.936299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.799718"
                                 y3="-0.762193"
                                 z3="-0.751764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.57019"
                                 y3="-0.601738"
                                 z3="1.65929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.369997"
                                 y3="-0.883603"
                                 z3="0.530331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.539664"
                                 y3="1.407366"
                                 z3="-0.555401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.924424"
                                 y3="-2.812956"
                                 z3="1.482507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.731449"
                                 y3="-2.856288"
                                 z3="1.213825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.973636"
                                 y3="-1.408106"
                                 z3="2.02361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.041308"
                                 y3="-0.283443"
                                 z3="-1.942026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.98773"
                                 y3="-0.688103"
                                 z3="2.666045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.412181"
                                 y3="-1.190608"
                                 z3="0.652076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 7 Cl 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.4678999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2399845 0.1305638 0.1085578</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= 13530 NPrTT= 64717 LenC2= 10751 LenP2D= 31780.</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= 272 RedAO= T EigKep= 3.43D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 251 251 251 253 253 MxSgAt= 28 MxSgA2= 28.</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">-3346.25534043427</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3344.69654954592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.558790888354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3345.92874708258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.232197536658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.59953288634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.670785803765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.84778429907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248251412730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.83243782855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015346470522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.85490442851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022466599958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87653821211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021633783605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87722630414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000688092026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87738513307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158828930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87740696696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021833887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763740592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230438959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763994010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002534180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87763844754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001492556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764094901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002501470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764104218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764105663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764105700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764105706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764105702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3346.87764105702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-3346.87764106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.336279695526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.299506808316e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.774845129070e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244258 IEndB=      244258 NGot=   402653184 MDV=   402499823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499823 LenY=   402425398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652628 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.99D-14 1.15D-09 XBig12= 5.32D+02 7.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.99D-14 1.15D-09 XBig12= 1.73D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.99D-14 1.15D-09 XBig12= 9.60D-01 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.99D-14 1.15D-09 XBig12= 2.78D-03 4.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.99D-14 1.15D-09 XBig12= 1.33D-06 1.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.99D-14 1.15D-09 XBig12= 2.14D-10 1.26D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.99D-14 1.15D-09 XBig12= 5.24D-14 2.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.99D-14 1.15D-09 XBig12= 2.44D-16 1.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 87 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 224.34 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">276.629 7.572 220.679 12.009 -0.270 175.726</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.919 53.124 453.953 22.027 19.348 357.157</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">PT3915.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T13:38:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-100.74574 -100.74169 -100.73713 -100.72974 -100.72355 -88.31109 -18.77575 -18.77506 -10.02256 -10.02031 -10.01494 -9.99920 -9.99484 -9.99092 -9.98882 -9.97294 -9.96921 -9.96408 -9.95366 -9.95296 -9.95249 -9.22458 -9.22052 -9.21597 -9.20867 -9.20252 -7.90289 -7.05073 -7.04681 -7.04232 -7.03662 -7.03581 -7.03453 -7.03262 -7.03153 -7.02847 -7.02789 -7.02710 -7.02070 -7.02025 -7.01448 -7.01407 -5.92254 -5.92096 -5.92012 -0.98279 -0.88972 -0.88230 -0.85042 -0.83952 -0.81761 -0.81221 -0.78922 -0.77397 -0.75468 -0.73431 -0.71211 -0.69859 -0.68219 -0.63066 -0.62443 -0.58867 -0.57067 -0.55973 -0.50748 -0.50165 -0.48896 -0.47092 -0.46478 -0.45291 -0.44530 -0.44041 -0.43507 -0.42693 -0.41674 -0.41438 -0.41092 -0.39770 -0.39490 -0.38955 -0.38273 -0.36365 -0.36285 -0.35890 -0.33874 -0.33072 -0.31497 -0.30909 -0.30576 -0.29571 -0.29434 -0.28994 -0.28821 -0.27205 -0.26784 -0.26321 -0.25470 -0.25205 -0.24880 -0.24551 -0.23939</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.10852 -0.10063 -0.09661 -0.08572 -0.07568 -0.07136 -0.05405 -0.04049 -0.03478 -0.03253 -0.02724 -0.00368 0.00795 0.04617 0.05614 0.07824 0.09957 0.10749 0.12040 0.12674 0.13076 0.13517 0.14224 0.16668 0.17203 0.17639 0.18696 0.19292 0.19953 0.21504 0.22716 0.22811 0.24393 0.24761 0.25133 0.25949 0.27255 0.29095 0.29908 0.30520 0.31296 0.31895 0.32265 0.33420 0.34155 0.34542 0.34798 0.35025 0.35407 0.35955 0.36577 0.36851 0.38109 0.38258 0.39268 0.39737 0.41536 0.42635 0.43687 0.43729 0.45537 0.46237 0.47548 0.48188 0.49333 0.50713 0.51862 0.52093 0.53312 0.53832 0.54941 0.57284 0.58133 0.59076 0.61000 0.61268 0.62214 0.62640 0.65210 0.66192 0.66888 0.67391 0.67949 0.68973 0.69475 0.69809 0.71463 0.72242 0.72753 0.73327 0.74465 0.75043 0.77086 0.78684 0.79099 0.80679 0.81245 0.83033 0.85626 0.87980 0.88306 0.89003 0.89474 0.91447 0.91987 0.93020 0.96262 0.98426 1.01123 1.02140 1.02909 1.04397 1.06203 1.09148 1.11550 1.12442 1.14661 1.17326 1.18247 1.21702 1.22846 1.27511 1.32390 1.37317 1.41191 1.52746 5.04747 5.07351 5.10051 5.83496 5.83713 5.85685 5.86276 5.86373 5.86624 5.87367 5.87714 5.88424 5.88812 5.89074 5.89357 5.90899 5.93079 5.95057 7.35451 8.73194 8.77591 8.82874 8.85882 8.90435 22.18575 22.38025 22.48536 22.49492 22.50298 22.54494 22.57790 22.62650 22.62986 22.64214 22.64620 22.74582 22.75970 41.40211 41.43595 191.60207 217.62932 217.68017 217.73590 217.76542 217.82169</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.029341 0.052407 0.028913 -0.027821 -0.034395 0.920749 -0.516255 -0.544099 -0.046667 0.557165 -0.340742 0.398968 -0.238944 -0.311606 -0.093956 -0.727108 -0.303255 -0.296986 -0.102819 -0.189526 -0.212400 0.339002 0.278648 0.297405 0.271978 0.279601 0.265560 0.266842</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.029341 0.052407 0.028913 -0.027821 -0.034395 0.920749 -0.516255 -0.544099 -0.046667 0.557165 -0.340742 0.398968 0.100058 -0.311606 -0.093956 0.120922 -0.303255 -0.017385 -0.102819 0.076034 0.054442</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">-1.13840721e+00 -1.36239676e-01 1.76965994e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76629348e+02 7.57203249e+00 2.20679363e+02 1.20089326e+01 -2.70239212e-01 1.75726203e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.9186 -0.0026 -0.0024 -0.0019 2.1207 5.0866 12.9587 32.9710 48.1801</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">12.9451 32.9705 48.1755 52.4232 56.9503 90.4513 92.8459 110.3571 117.1211 142.8106 148.5655 167.3614 196.2970 198.6225 206.9412 214.2146 234.7080 263.3377 285.6314 290.7003 308.1298 312.3157 313.3475 317.8931 369.3979 379.9473 403.3548 440.9799 478.7226 503.0395 511.8561 544.8281 575.7728 601.2265 616.5224 624.9667 636.7931 703.2991 729.2690 777.1183 786.8734 799.4176 817.1327 833.0730 888.2225 895.6544 928.7739 951.9492 978.9452 996.5893 1016.5377 1038.1516 1081.6030 1106.3203 1135.4335 1147.2781 1218.9658 1250.4843 1305.1864 1336.6980 1348.0951 1358.8834 1368.1519 1401.8757 1409.7829 1421.6626 1459.1194 1538.9762 1562.0393 1568.6224 1599.6395 3031.5494 3130.7166 3166.7785 3170.7050 3180.0337 3185.1179 3189.5491</array>
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                        z3="-0.350796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.167078"
                        y3="-0.10695"
                        z3="-0.126364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.218716"
                        y3="0.4365"
                        z3="-0.016882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.831716"
                        y3="-0.51763"
                        z3="-0.006292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.651158"
                        y3="0.017543"
                        z3="0.104718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.514755"
                        y3="1.243563"
                        z3="-0.265607"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.138441"
                        y3="1.805378"
                        z3="-0.156905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.489457"
                        y3="2.205292"
                        z3="-0.277748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.775082"
                        y3="-2.118954"
                        z3="1.501741"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.294025"
                        y3="-0.107649"
                        z3="1.358595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.398981"
                        y3="-0.270247"
                        z3="-1.064925"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.743867"
                        y3="-0.664491"
                        z3="-0.95025"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.640598"
                        y3="-0.502962"
                        z3="1.46943"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.380097"
                        y3="-0.786165"
                        z3="0.300403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.572704"
                        y3="1.513976"
                        z3="-0.3722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.857015"
                        y3="-2.70641"
                        z3="1.632504"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.675644"
                        y3="-2.747653"
                        z3="1.458455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.874908"
                        y3="-1.300118"
                        z3="2.227042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.926337"
                        y3="-0.184016"
                        z3="-2.047365"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.109978"
                        y3="-0.589497"
                        z3="2.453071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.426847"
                        y3="-1.094385"
                        z3="0.367744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.4678999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-4-6(14)2-3-8(7)15/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,20,18,13,19,12,17,15,9,10,14,11,5,4,3,2,1,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s1s9s10;s10;s9;s2s10;s3s13s14;s6;s4s12;s12;s5s18;s17;s19s20;s13;s16;s16;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
