<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298250</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.57263"
                        y3="0.84536"
                        z3="2.06945"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.46941"
                        y3="-0.34703"
                        z3="-2.01548"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.70182"
                        y3="0.88114"
                        z3="-0.93536"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.66878"
                        y3="-0.53279"
                        z3="-1.06313"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.43179"
                        y3="1.79159"
                        z3="-0.26256"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.3283"
                        y3="-0.50559"
                        z3="-0.02426"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.82026"
                        y3="-1.74961"
                        z3="0.91601"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.92755"
                        y3="1.39479"
                        z3="-0.44365"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.43698"
                        y3="0.65773"
                        z3="-2.30649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72234"
                        y3="1.09562"
                        z3="0.76499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.09113"
                        y3="-0.40668"
                        z3="0.67595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.77349"
                        y3="1.36719"
                        z3="0.55598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37678"
                        y3="0.65441"
                        z3="-0.66707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0574"
                        y3="-1.26694"
                        z3="-0.09458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.84595"
                        y3="0.27964"
                        z3="-0.4674"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.64547"
                        y3="-2.86508"
                        z3="0.50316"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.07194"
                        y3="1.54205"
                        z3="1.73136"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.28222"
                        y3="-0.85286"
                        z3="1.68402"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9383"
                        y3="2.47159"
                        z3="0.45828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.23617"
                        y3="1.29105"
                        z3="-1.58342"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.52446"
                        y3="-2.07079"
                        z3="-0.70663"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.96433"
                        y3="-0.52783"
                        z3="0.28679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.46422"
                        y3="1.14279"
                        z3="-0.16016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.32858"
                        y3="-2.98335"
                        z3="1.35277"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.19036"
                        y3="-2.61675"
                        z3="-0.41611"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.02399"
                        y3="-3.75534"
                        z3="0.37263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C7H10Cl2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.04229999999995</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/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/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-22616.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=000298250.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">000298250</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 3 4 4 5 6 7 7 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 15 5 6 8 9 13 14 10 11 14 16 11 12 17 14 18 13 19 15 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7893 1.7827 1.7013 1.7008 1.4171 1.4142 1.4379 1.4158 1.4295 1.425 1.4229 1.4477 1.5495 1.5346 1.1204 1.5499 1.1188 1.5388 1.1209 1.5293 1.1246 1.1131 1.1112 1.1053 1.0966 1.0971 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 5 6 6 8 13 3 3 14 5 5 5 11 11 12 6 6 6 10 10 14 1 1 1 10 10 13 4 4 4 12 12 15 4 4 4 7 7 11 2 2 2 13 13 22 7 7 7 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 8 9 8 9 9 14 10 11 16 11 12 17 12 17 17 10 14 18 14 18 18 10 13 19 13 19 19 12 15 20 15 20 20 7 11 21 11 21 21 13 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">93.4707 108.3309 109.1564 107.4351 110.4534 123.7566 119.4888 113.2155 113.4093 114.2332 108.2162 107.4391 105.7314 113.313 111.1995 110.5547 107.5882 107.2314 105.4712 114.0765 112.0566 109.9066 105.577 111.2296 107.1824 114.1066 109.2416 109.2362 114.1001 107.8576 100.4506 112.7294 109.6569 111.4211 110.207 113.2271 102.3302 104.2755 113.8529 113.2242 107.9839 107.2585 108.6796 111.6554 112.4759 108.615 102.5478 110.3439 109.7174 111.3599 111.021 111.5011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 8 9 5 8 9 14 14 14 13 13 13 3 3 3 3 3 3 16 16 16 14 14 14 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 10 10 10 18 18 18 1 1 1 10 10 10 19 19 19 4 4 4 12 12 12 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 6 6 6 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">10 10 10 11 11 11 12 15 20 7 11 21 11 12 17 10 14 18 4 11 21 24 25 26 6 14 18 6 14 18 6 14 18 1 13 19 1 13 19 1 13 19 4 7 21 4 7 21 4 7 21 4 15 20 4 15 20 4 15 20 2 22 23 2 22 23 2 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-4.2063 105.4463 -117.2652 -9.4418 -119.8865 102.4893 -27.3671 98.706 -144.5758 -61.5381 54.8144 177.0261 15.19 137.8795 -104.0329 18.9201 -104.1996 138.688 -74.4306 163.7473 39.8713 172.2444 53.5272 -69.7119 -21.1077 97.7093 -136.5988 -140.1445 -21.3275 104.3644 94.601 -146.5821 -20.8901 165.8639 -71.6858 50.8947 -74.6532 47.7971 170.3776 50.947 173.3974 -64.0221 91.8491 -148.3458 -24.0649 -27.1703 92.6348 -143.0844 -153.9867 -34.1816 90.0992 94.3303 -29.1472 -153.9052 -24.9729 -148.4504 86.7915 -147.5563 88.9662 -35.7919 60.0546 -57.623 179.9689 -173.0694 69.253 -53.1551 -49.2813 -166.9589 70.633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8256 NPrTT= 40266 LenC2= 7351 LenP2D= 23485.</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= 204 RedAO= T EigKep= 2.21D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 156</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="72">0.00267 0.00416 0.00543 0.01031 0.01342 0.01393 0.01711 0.02880 0.03370 0.04074 0.04322 0.04436 0.04903 0.05431 0.05575 0.05589 0.05869 0.06042 0.06841 0.07247 0.07609 0.07950 0.09208 0.09410 0.10045 0.10196 0.10599 0.11124 0.13588 0.13855 0.14208 0.15573 0.15948 0.16001 0.16019 0.16145 0.16192 0.16788 0.17094 0.17746 0.18230 0.20941 0.21913 0.22282 0.23322 0.25299 0.25942 0.26569 0.27322 0.27614 0.28266 0.29055 0.29640 0.31207 0.31501 0.31634 0.31929 0.32384 0.32868 0.33146 0.34007 0.34067 0.34276 0.34405 0.38240 0.38988 0.39530 0.39990 0.40952 0.42349 0.56588 1.13017</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.23556956D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170416 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000625 0.00000616 0.00000616</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">3.61510 3.55264 3.60933 3.61495 3.01850 3.02038 2.78481 2.75980 2.77803 2.76451 2.73453 2.79333 2.96149 2.90776 2.08761 2.92976 2.08682 2.93195 2.07692 2.90292 2.08938 2.09332 2.07284 2.07955 2.07863 2.08877 2.09334 1.57206 1.95134 1.90099 1.87646 1.98115 2.10866 2.05603 1.89418 1.89257 1.97402 1.91169 1.84970 1.91155 1.95055 1.91087 1.92843 1.87791 1.94536 1.83609 1.98917 1.89619 1.91221 1.82474 1.99438 1.79286 1.98233 1.92618 1.93187 1.98076 1.96083 1.78861 1.96164 1.85914 1.89991 1.98129 1.97683 1.78770 1.85429 1.94597 1.91929 1.92397 1.86191 1.84569 1.95111 1.94279 1.93374 1.84226 1.93963 1.92483 1.92612 1.91673 1.91330 -0.13780 1.76361 -2.14441 -0.29562 -2.26691 1.63716 -0.64840 1.60109 -2.64577 -1.18328 0.93339 2.99957 0.51466 2.62149 -1.58123 0.62679 -1.56599 2.64618 -1.20570 2.89352 0.80258 3.13557 1.04723 -1.07832 -0.75956 1.40691 -2.73893 -2.80398 -0.63750 1.49984 1.33675 -2.77996 -0.64261 2.93462 -1.16319 1.01793 -1.26712 0.91826 3.09938 0.86530 3.05067 -1.05139 1.88995 -2.20653 -0.09830 -0.23978 1.94692 -2.22803 -2.36832 -0.18162 1.92661 1.79442 -0.45466 -2.53392 -0.29706 -2.54614 1.65779 -2.47512 1.55898 -0.52028 1.05435 -1.01346 3.09681 -2.96941 1.24597 -0.92695 -0.91415 -2.98196 1.12831</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00006 0.00006 0.00023 0.00037 0.00000 0.00002 0.00004 -0.00002 -0.00006 -0.00005 -0.00001 0.00000 -0.00005 -0.00006 0.00000 -0.00009 0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00011 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00005 -0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00005 0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00054 0.00012 0.00152 0.00198 -0.00023 -0.00013 -0.00018 -0.00005 -0.00036 -0.00028 0.00027 -0.00004 -0.00014 0.00005 0.00002 -0.00004 0.00010 -0.00004 0.00005 0.00001 0.00009 -0.00008 0.00003 -0.00011 -0.00004 -0.00006 -0.00007 -0.00043 0.00040 -0.00049 0.00002 0.00017 0.00018 0.00005 -0.00017 -0.00030 0.00011 0.00017 -0.00038 -0.00013 -0.00005 0.00006 0.00032 0.00021 -0.00025 -0.00019 0.00008 -0.00037 0.00049 -0.00011 -0.00026 -0.00052 0.00033 0.00017 0.00029 -0.00031 0.00001 0.00009 -0.00002 0.00007 0.00019 -0.00031 -0.00015 0.00002 0.00034 -0.00020 0.00029 -0.00018 0.00003 -0.00035 0.00025 0.00000 0.00021 -0.00027 -0.00003 0.00002 0.00016 0.00006 0.00004 -0.00046 -0.00056 -0.00039 0.00008 -0.00020 -0.00063 -0.00186 -0.00214 -0.00186 0.00016 0.00025 0.00054 0.00079 0.00060 0.00069 0.00040 0.00032 -0.00002 -0.00053 -0.00038 -0.00083 0.00138 0.00136 0.00132 -0.00104 -0.00116 -0.00074 -0.00066 -0.00077 -0.00036 -0.00106 -0.00117 -0.00076 -0.00048 -0.00068 0.00009 -0.00054 -0.00074 0.00004 -0.00028 -0.00048 0.00030 0.00132 0.00108 0.00120 0.00118 0.00094 0.00106 0.00124 0.00100 0.00112 0.00183 0.00210 0.00183 0.00192 0.00219 0.00192 0.00121 0.00148 0.00120 0.00108 0.00101 0.00054 0.00065 0.00057 0.00011 0.00086 0.00078 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00042 0.00030 0.00112 0.00164 0.00011 0.00014 0.00010 0.00006 -0.00017 -0.00020 -0.00013 0.00002 -0.00002 -0.00020 0.00001 -0.00032 0.00009 0.00005 -0.00003 -0.00011 -0.00009 0.00003 -0.00012 0.00010 0.00003 0.00001 0.00000 -0.00028 0.00004 0.00018 -0.00009 0.00018 -0.00007 -0.00029 -0.00022 -0.00021 -0.00031 0.00019 0.00006 0.00047 -0.00033 -0.00003 -0.00034 0.00010 -0.00007 0.00029 -0.00010 -0.00029 0.00009 -0.00035 -0.00006 0.00027 -0.00021 -0.00013 0.00048 -0.00021 0.00028 -0.00044 0.00040 0.00019 -0.00032 0.00027 -0.00015 0.00029 -0.00009 0.00009 -0.00043 -0.00020 -0.00027 0.00011 -0.00015 0.00036 0.00013 0.00011 -0.00006 -0.00002 -0.00004 -0.00004 0.00005 -0.00051 -0.00072 -0.00062 0.00022 0.00029 0.00032 -0.00056 0.00007 -0.00044 0.00066 0.00063 0.00022 0.00075 0.00050 0.00038 0.00015 0.00025 0.00000 -0.00198 -0.00190 -0.00138 0.00024 0.00025 0.00024 -0.00083 -0.00090 -0.00107 -0.00083 -0.00090 -0.00107 -0.00016 -0.00024 -0.00040 0.00133 0.00086 0.00124 0.00141 0.00095 0.00133 0.00091 0.00045 0.00083 0.00014 0.00032 0.00014 0.00013 0.00031 0.00013 0.00051 0.00070 0.00051 -0.00089 -0.00145 -0.00141 -0.00021 -0.00077 -0.00072 -0.00026 -0.00082 -0.00077 -0.00181 -0.00124 -0.00157 -0.00150 -0.00094 -0.00127 -0.00124 -0.00067 -0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00096 0.00042 0.00265 0.00362 -0.00012 0.00000 -0.00008 0.00002 -0.00053 -0.00048 0.00015 -0.00003 -0.00017 -0.00014 0.00004 -0.00037 0.00020 0.00001 0.00002 -0.00010 0.00001 -0.00005 -0.00009 -0.00001 -0.00001 -0.00005 -0.00007 -0.00071 0.00045 -0.00031 -0.00007 0.00035 0.00011 -0.00025 -0.00040 -0.00053 -0.00020 0.00034 -0.00030 0.00034 -0.00038 0.00004 -0.00002 0.00031 -0.00030 0.00009 -0.00004 -0.00065 0.00059 -0.00046 -0.00032 -0.00025 0.00011 0.00005 0.00078 -0.00052 0.00029 -0.00035 0.00039 0.00027 -0.00013 -0.00002 -0.00032 0.00031 0.00025 -0.00011 -0.00013 -0.00038 -0.00024 -0.00023 0.00009 0.00036 0.00034 -0.00016 -0.00009 0.00000 0.00012 0.00002 0.00009 -0.00096 -0.00128 -0.00101 0.00031 0.00009 -0.00031 -0.00241 -0.00207 -0.00229 0.00081 0.00088 0.00075 0.00153 0.00108 0.00106 0.00054 0.00057 -0.00003 -0.00252 -0.00228 -0.00221 0.00163 0.00162 0.00156 -0.00188 -0.00206 -0.00181 -0.00149 -0.00167 -0.00143 -0.00123 -0.00141 -0.00116 0.00085 0.00019 0.00134 0.00087 0.00020 0.00135 0.00063 -0.00003 0.00112 0.00145 0.00140 0.00134 0.00131 0.00126 0.00120 0.00175 0.00169 0.00164 0.00094 0.00065 0.00042 0.00172 0.00142 0.00120 0.00095 0.00066 0.00043 -0.00072 -0.00024 -0.00103 -0.00086 -0.00037 -0.00116 -0.00038 0.00011 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">3.61605 3.55306 3.61198 3.61857 3.01837 3.02038 2.78473 2.75982 2.77750 2.76403 2.73468 2.79331 2.96132 2.90761 2.08765 2.92940 2.08702 2.93195 2.07694 2.90282 2.08939 2.09328 2.07275 2.07954 2.07862 2.08872 2.09327 1.57135 1.95178 1.90068 1.87639 1.98150 2.10877 2.05578 1.89378 1.89204 1.97382 1.91203 1.84940 1.91190 1.95017 1.91090 1.92841 1.87822 1.94506 1.83618 1.98913 1.89554 1.91280 1.82428 1.99406 1.79262 1.98244 1.92622 1.93264 1.98024 1.96112 1.78826 1.96203 1.85941 1.89978 1.98127 1.97651 1.78801 1.85455 1.94586 1.91916 1.92359 1.86167 1.84546 1.95120 1.94316 1.93408 1.84211 1.93955 1.92483 1.92625 1.91675 1.91339 -0.13876 1.76233 -2.14542 -0.29531 -2.26682 1.63685 -0.65081 1.59902 -2.64806 -1.18248 0.93427 3.00032 0.51619 2.62257 -1.58017 0.62732 -1.56542 2.64615 -1.20821 2.89125 0.80037 3.13719 1.04885 -1.07676 -0.76144 1.40485 -2.74074 -2.80546 -0.63918 1.49842 1.33553 -2.78137 -0.64378 2.93548 -1.16300 1.01927 -1.26625 0.91846 3.10073 0.86593 3.05064 -1.05027 1.89141 -2.20513 -0.09696 -0.23847 1.94818 -2.22683 -2.36657 -0.17992 1.92825 1.79536 -0.45401 -2.53350 -0.29534 -2.54472 1.65898 -2.47417 1.55964 -0.51985 1.05362 -1.01370 3.09578 -2.97026 1.24560 -0.92811 -0.91453 -2.98185 1.12762</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">0.000368 0.000045 0.005557 0.001704</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.392770e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 3 4 4 5 6 7 7 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 15 5 6 8 9 13 14 10 11 14 16 11 12 17 14 18 13 19 15 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.913 1.88 1.91 1.9129 1.5973 1.5983 1.4737 1.4604 1.4701 1.4629 1.4471 1.4782 1.5672 1.5387 1.1047 1.5504 1.1043 1.5515 1.0991 1.5362 1.1057 1.1077 1.0969 1.1004 1.1 1.1053 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 5 6 6 8 13 3 3 14 5 5 5 11 11 12 6 6 6 10 10 14 1 1 1 10 10 13 4 4 4 12 12 15 4 4 4 7 7 11 2 2 2 13 13 22 7 7 7 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 8 9 8 9 9 14 10 11 16 11 12 17 12 17 17 10 14 18 14 18 18 10 13 19 13 19 19 12 15 20 15 20 20 7 11 21 11 21 21 13 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">90.0726 111.8035 108.9187 107.5132 113.5117 120.8174 117.8019 108.5284 108.4364 113.1032 109.5319 105.9799 109.524 111.7585 109.4846 110.491 107.5963 111.461 105.2001 113.9711 108.6438 109.5615 104.5501 114.2694 102.7236 113.5791 110.3617 110.6877 113.4894 112.3474 102.48 112.3936 106.521 108.8569 113.5198 113.2639 102.4278 106.2432 111.496 109.9671 110.2356 106.6793 105.7504 111.7901 111.3138 110.795 105.5539 111.1329 110.2845 110.3588 109.8205 109.6242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 8 9 5 8 9 14 14 14 13 13 13 3 3 3 3 3 3 16 16 16 14 14 14 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 10 10 10 18 18 18 1 1 1 10 10 10 19 19 19 4 4 4 12 12 12 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 6 6 6 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">10 10 10 11 11 11 12 15 20 7 11 21 11 12 17 10 14 18 4 11 21 24 25 26 6 14 18 6 14 18 6 14 18 1 13 19 1 13 19 1 13 19 4 7 21 4 7 21 4 7 21 4 15 20 4 15 20 4 15 20 2 22 23 2 22 23 2 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-7.8951 101.0473 -122.8656 -16.9377 -129.8845 93.8026 -37.1506 91.7359 -151.5913 -67.7971 53.4794 171.8625 29.488 150.2002 -90.598 35.9122 -89.7249 151.6149 -69.0812 165.7867 45.9845 179.6547 60.0017 -61.7833 -43.5198 80.6099 -156.9291 -160.656 -36.5263 85.9347 76.5903 -159.28 -36.819 168.1415 -66.6458 58.3231 -72.6004 52.6123 177.5812 49.5779 174.7906 -60.2405 108.2863 -126.4249 -5.6322 -13.7383 111.5506 -127.6568 -135.6948 -10.4059 110.3867 102.8128 -26.0502 -145.183 -17.0201 -145.8831 94.9841 -141.814 89.3231 -29.8098 60.4097 -58.067 177.4341 -170.1345 71.3887 -53.1101 -52.377 -170.8538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.572632"
                                 y3="0.845357"
                                 z3="2.069451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.469414"
                                 y3="-0.347027"
                                 z3="-2.015477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.701816"
                                 y3="0.881138"
                                 z3="-0.935364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.668781"
                                 y3="-0.532785"
                                 z3="-1.063133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.431786"
                                 y3="1.791585"
                                 z3="-0.262564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.328298"
                                 y3="-0.505592"
                                 z3="-0.02426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.820263"
                                 y3="-1.749606"
                                 z3="0.916005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.927548"
                                 y3="1.39479"
                                 z3="-0.443647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.436984"
                                 y3="0.657731"
                                 z3="-2.306491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.722337"
                                 y3="1.095615"
                                 z3="0.764991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.091126"
                                 y3="-0.406681"
                                 z3="0.675945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.773493"
                                 y3="1.367186"
                                 z3="0.555983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.37678"
                                 y3="0.654412"
                                 z3="-0.667066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.057399"
                                 y3="-1.266935"
                                 z3="-0.094577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.845949"
                                 y3="0.279642"
                                 z3="-0.4674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.645472"
                                 y3="-2.865081"
                                 z3="0.503162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.071941"
                                 y3="1.542048"
                                 z3="1.731361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.282224"
                                 y3="-0.852862"
                                 z3="1.684016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.938298"
                                 y3="2.471589"
                                 z3="0.458276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.236168"
                                 y3="1.291047"
                                 z3="-1.583416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.524464"
                                 y3="-2.07079"
                                 z3="-0.706628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.964327"
                                 y3="-0.527831"
                                 z3="0.28679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.464219"
                                 y3="1.142791"
                                 z3="-0.16016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.328579"
                                 y3="-2.983354"
                                 z3="1.352774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.190355"
                                 y3="-2.61675"
                                 z3="-0.416105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.023993"
                                 y3="-3.755336"
                                 z3="0.372631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H10Cl2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.04229999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">8   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="204">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7751 -0.6844 -0.2561</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.2026 -66.5225 85.2614 11.4853 -33.3437 45.8216 -19.4625 -14.0691 20.7626 -10.0957</array>
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                  </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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.883058"
                                 y3="0.654615"
                                 z3="-0.917921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.557564">
                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.518975"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.483464"
                                 y3="0.709011"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.040524"
                                 y3="-1.206108"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.962937"
                                 y3="2.596804"
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                                 x3="2.180782"
                                 y3="-2.701301"
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                                 y3="-3.797512"
                                 z3="-0.124405">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10Cl2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.04229999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.899906 0.000000 5.464846 6.813394 0.000000 3.803977 3.184229 3.752082 0.000000 4.052660 5.681013 1.909977 3.024630 0.000000 4.640889 6.587235 1.912948 3.447975 2.704929 0.000000 3.487393 4.294526 4.846294 2.431767 4.463092 3.497412 0.000000 6.373385 8.321158 1.597319 5.293869 2.909597 2.837218 6.174123 0.000000 6.417573 6.579761 1.598315 3.718193 2.860452 2.941678 5.199286 2.778827 0.000000 2.739772 5.366869 2.755652 2.785161 1.470070 2.445865 3.487091 3.709163 3.859962 0.000000 3.270575 5.435619 2.751280 2.514960 2.481445 1.462916 2.398467 3.887929 3.663800 1.567156 0.000000 1.913027 4.227259 4.046022 2.530120 2.402965 3.795111 3.453714 5.125919 4.816580 1.538720 2.571270 0.000000 2.916647 2.809246 4.377129 1.473657 3.000078 4.211556 3.095062 5.754406 4.632938 2.585503 3.022619 1.551520 0.000000 3.689445 4.296537 3.506273 1.460423 3.242547 2.490655 1.447052 4.943186 3.775341 2.614159 1.550364 2.907593 2.512390 0.000000 3.025271 1.879975 5.862115 2.500585 4.502032 5.445466 3.307428 7.243089 6.065692 3.859737 4.112651 2.565733 1.536161 3.361588 0.000000 4.699557 4.063044 5.880322 3.025403 5.625747 4.650083 1.478167 7.305359 5.889016 4.832727 3.747390 4.631402 3.856940 2.440813 3.705052 0.000000 2.793502 6.304139 3.222892 3.865849 2.113528 2.830180 4.193857 3.724088 4.586745 1.104716 2.198024 2.185899 3.536406 3.526080 4.660454 5.627545 0.000000 3.031662 5.943211 3.659141 3.334019 3.390875 2.051032 2.360967 4.544433 4.687398 2.186764 1.104297 3.021275 3.670773 2.183932 4.476183 3.795977 2.381749 0.000000 2.407023 4.639240 4.498182 3.384510 2.634230 4.592391 4.542953 5.396809 5.288571 2.180010 3.526657 1.099059 2.195441 3.955997 3.068498 5.673628 2.529864 3.977919 0.000000 3.772892 2.902343 4.457949 2.024435 2.998934 4.746004 4.108241 5.803217 4.514292 3.087024 3.771409 2.145999 1.105654 3.319270 2.163369 4.746912 4.028653 4.564112 2.317511 0.000000 4.788927 4.830916 3.411214 2.014011 3.694193 2.487358 2.120332 4.871872 3.329224 3.396647 2.191719 3.898424 3.369738 1.107739 4.241443 2.623515 4.295995 2.864278 4.891095 3.982589 0.000000 2.807167 2.433356 6.137633 2.773958 4.948353 5.373047 2.663314 7.505415 6.433841 4.045083 3.977973 2.930170 2.194072 3.176088 1.096898 3.005833 4.762044 4.104325 3.643942 3.087010 4.089571 0.000000 3.001106 2.422487 6.493060 3.454396 4.915716 6.180605 4.239025 7.763136 6.810924 4.270829 4.819239 2.780310 2.190815 4.312173 1.100450 4.720694 4.909099 5.110655 2.922097 2.547021 5.251577 1.808663 0.000000 4.881658 4.542311 6.804554 3.972899 6.469903 5.424484 2.065641 8.163514 6.930574 5.511483 4.451290 5.211260 4.567730 3.345927 4.133179 1.099965 6.184680 4.254550 6.235143 5.526282 3.636231 3.223694 5.025559 0.000000 4.864917 3.091009 6.084953 2.735932 5.652815 5.154374 2.141228 7.602858 5.913945 5.020129 4.188283 4.570605 3.481227 2.727236 3.146465 1.105332 5.927237 4.441639 5.517447 4.225492 2.934966 2.637990 4.190533 1.810428 0.000000 5.587651 4.842467 5.840207 3.472918 5.939381 4.597661 2.132468 7.239062 5.687112 5.299415 4.022308 5.354840 4.582893 2.729170 4.652806 1.107747 6.104725 4.132982 6.415501 5.379756 2.447401 4.058943 5.709397 1.806471 1.808676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5755600 0.2500678 0.2325686</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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8256 NPrTT= 40266 LenC2= 7288 LenP2D= 23020.</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= 204 RedAO= T EigKep= 2.66D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 194 194 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">-2040.32635991996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.31734034653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009019573434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.66681604422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349475697697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.66425106559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002564978632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.81459862882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150347563233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84133792478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026739295951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84365253368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002314608905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84413450687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481973187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84419223147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057724603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84419585792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003626451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84421919198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023334057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84421937685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84421964242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422009451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422012038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422012120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422012122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422012132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.84422012129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-2040.84422012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.036475766509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.317818725419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.494923126896e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   402653184 MDV=   183882782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882782 LenY=   183840725</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.12153005e+00 -3.28715969e-01 1.29970012e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018159634 -0.000236534 0.042327486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019393937 -0.012298652 -0.032718069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085521550 -0.026460348 0.086363049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013689877 -0.006837376 -0.028844744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033101954 0.040972416 -0.002489898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016102744 -0.044433192 0.017460193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007473248 -0.005476368 0.015027895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.188365774 0.077824739 0.067946605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036702884 -0.032316107 -0.213480252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007980411 0.009429689 0.025124615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009983641 -0.023980829 0.016766466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008719522 0.021087070 -0.021602885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132312 0.014171022 -0.008217460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366200 -0.000469996 0.010363101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484146 0.009747874 0.027547903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006388986 0.001433294 0.006068633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007509654 -0.007522455 -0.004813720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007105972 0.005249438 -0.009299240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002669184 -0.011923247 0.001773059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007359380 0.000311804 0.013092604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004444807 0.002533919 0.007091383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429936 0.008778192 -0.004951285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002245410 -0.000658474 -0.001684030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005172147 -0.006759288 -0.001334876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004410918 -0.003226025 -0.005125989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636198 -0.008940565 -0.002390544</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.213480252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.040054762</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">-2040.95058202190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95061486703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032845123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95057189106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042975967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062147843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049587369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062303771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001559275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062349230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062352199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062352398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062352461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062352462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95062352468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-2040.95062352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.034169279419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155972959817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416026676217e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   402653184 MDV=   183882782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882782 LenY=   183840725</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2342.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T07:16:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S O O O O O O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.054650 0.006958 1.304544 -0.187946 -0.420444 -0.413611 -0.264655 -0.457824 -0.444160 -0.091356 -0.086636 -0.525596 0.020846 -0.090049 -0.691255 -0.525783 0.308344 0.297955 0.330674 0.294476 0.264249 0.307442 0.296719 0.238430 0.247593 0.226432</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74385 1.22401 0.97449 1.01139 1.08750 0.93047 1.79930 1.80289 1.78481 0.22777 0.22739 0.22921 0.87681 0.92418 0.68970 0.90299 0.95161 0.62544 0.74383 1.22403 0.97414 1.01194 1.08359 0.92872 1.79841 1.79994 1.78898 0.22798 0.22794 0.22873 0.86438 0.88304 0.74454 0.89985 0.91722 0.69480 0.74118 1.22717 0.97948 1.00408 1.20619 0.47526 1.79577 1.79572 1.79571 0.20919 0.20977 0.20883 0.68044 0.67396 0.68492 0.37177 0.45132 0.32704 1.13241 0.85928 0.94972 0.90255 1.18843 1.08642 1.13655 0.35295 0.25555 0.34664 1.13274 0.85893 0.97345 0.96195 1.03965 1.13575 1.11810 0.37011 0.43392 0.33798 1.13275 0.85891 0.97698 0.95207 1.03922 1.14955 1.10053 0.29180 0.45233 0.39852 1.13240 0.85934 0.94590 0.90989 1.17268 1.10019 1.13721 0.35028 0.28665 0.38431 1.13294 0.85875 0.99543 1.00986 0.92699 1.09624 1.21655 0.31726 0.42304 0.45990 1.13294 0.85874 0.99577 1.01001 1.24334 1.11897 0.87592 0.46829 0.43229 0.29396 1.17449 0.81397 0.74784 0.57020 0.84647 0.88071 0.81288 0.04036 0.08900 0.11710 1.17444 0.81392 0.74764 0.59129 0.72312 0.87583 0.95639 0.00707 0.01532 0.20662 1.17453 0.81386 0.72594 0.78686 0.84044 0.96262 0.72855 0.07886 0.29185 0.07882 1.17445 0.81403 0.74636 0.50398 0.84079 0.78893 0.91748 -0.01741 0.01198 0.15522 1.17458 0.81396 0.76381 0.54156 0.81891 0.85804 0.80629 0.09658 0.08096 0.09789 1.17444 0.81408 0.73075 0.80650 0.85471 0.94636 0.79530 0.11921 0.27115 0.13691 1.17436 0.81428 0.74872 0.68238 0.90198 0.79123 0.93771 0.17067 0.10614 0.18599 0.51170 0.18667 0.50038 0.18112 0.50928 0.15908 0.50949 0.20430 0.51064 0.23288 0.50619 0.18460 0.50864 0.20107 0.51308 0.24818 0.50919 0.23995 0.51181 0.26807</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S O O O O O O C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.013793 -0.042054 1.162221 -0.210513 -0.362574 -0.352653 -0.278860 -0.436953 -0.430230 -0.093027 -0.111643 -0.482326 0.064183 -0.052582 -0.649399 -0.513473 0.301625 0.318501 0.331643 0.286214 0.256477 0.309212 0.290289 0.238740 0.250859 0.220117</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">1.11867533e+00 -3.44406286e-02 1.07258871e+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">2.8434 -0.0875 2.7262</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9402</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1004 -0.5658 -0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4657 15.7849 -4.3192 4.1004 -0.5658 -0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.5118 -64.1372 64.6039 14.5354 -27.7674 40.5355 -14.4826 -9.7569 11.6847 -9.1324</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4194.8251 -1121.0948 -1203.6831 353.9311 -14.4949 233.5324 -49.8148 -109.7790 -66.5446 -837.6407 -884.6666 -403.5514 -26.3148 -24.7352 67.6320</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">-2040.9506235</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.651E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.813E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.5244694,11.7357149,-3.2112456,3.0485359,-0.420635,-0.0062266</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10Cl2O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1186753 -0.0344406 1.0725887</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="1.53182224"
                        y3="1.20667832"
                        z3="2.25518333">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027247 -0.000039334 0.000042150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016875 -0.000032552 -0.000061160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000309938 0.000107097 -0.000340545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000112621 0.000023103 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000263035 0.000091173 0.000114245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000185848 -0.000254589 0.000267648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050484 0.000050397 -0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006189 0.000008912 0.000012656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017858 -0.000013893 -0.000006960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040326 -0.000008929 -0.000039075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007323 0.000003965 -0.000078055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000059140 -0.000015449 -0.000153171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000120421 0.000021882 0.000098141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004118 -0.000021233 0.000043395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000091564 0.000038440 0.000066094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029300 -0.000035151 -0.000022873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021917 0.000013153 -0.000002126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003050 0.000041987 0.000044059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000028948 0.000008339 0.000014524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001756 -0.000018430 -0.000022314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022643 0.000008354 0.000035711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005311 0.000002102 -0.000032197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020616 -0.000002637 -0.000026968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001167 0.000003310 0.000007822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006836 0.000007531 0.000018257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006897 0.000012451 0.000028682</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.79577454"
                        y3="-0.36837734"
                        z3="-1.79485386"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.88305846"
                        y3="0.65461466"
                        z3="-0.91792138"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.69799785"
                        y3="-0.45582311"
                        z3="-1.06310999"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.34008856"
                        y3="1.72110416"
                        z3="-0.55756377"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.38237517"
                        y3="-0.54756585"
                        z3="0.48330968"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.81204678"
                        y3="-1.91556785"
                        z3="0.8784437"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.22889581"
                        y3="1.38634386"
                        z3="-0.46545746"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.74628622"
                        y3="0.02253901"
                        z3="-2.37955951"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70093482"
                        y3="1.21910266"
                        z3="0.66741946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.97500887"
                        y3="-0.31733997"
                        z3="0.80956065"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80058858"
                        y3="1.51897488"
                        z3="0.51522905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.48346383"
                        y3="0.70901078"
                        z3="-0.61828457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.04052441"
                        y3="-1.20610838"
                        z3="-0.05093735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.93577196"
                        y3="0.33961609"
                        z3="-0.28044113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.53235582"
                        y3="-3.0469603"
                        z3="0.25708619"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.11439662"
                        y3="1.74977048"
                        z3="1.54368382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8748802"
                        y3="-0.59688367"
                        z3="1.873187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.96293665"
                        y3="2.59680435"
                        z3="0.37431171"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.47866696"
                        y3="1.35670957"
                        z3="-1.51435"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64249022"
                        y3="-1.9050543"
                        z3="-0.66428683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98933955"
                        y3="-0.42911062"
                        z3="0.50018305"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51831539"
                        y3="1.22828728"
                        z3="0.00573499"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13941006"
                        y3="-3.48765038"
                        z3="1.06157368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18078206"
                        y3="-2.70130086"
                        z3="-0.56863822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.81246711"
                        y3="-3.79751247"
                        z3="-0.12440526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.04229999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298250</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10Cl2O6S)]</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="1.53182"
                        y3="1.20668"
                        z3="2.25518"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.79578"
                        y3="-0.36838"
                        z3="-1.79485"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.88306"
                        y3="0.65462"
                        z3="-0.91792"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6980"
                        y3="-0.45582"
                        z3="-1.06311"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.34009"
                        y3="1.7211"
                        z3="-0.55756"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.38238"
                        y3="-0.54757"
                        z3="0.48331"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.81205"
                        y3="-1.91557"
                        z3="0.87844"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.2289"
                        y3="1.38634"
                        z3="-0.46546"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.74629"
                        y3="0.02254"
                        z3="-2.37956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70094"
                        y3="1.2191"
                        z3="0.66742"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.97501"
                        y3="-0.31734"
                        z3="0.80956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80059"
                        y3="1.51898"
                        z3="0.51523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.48346"
                        y3="0.70901"
                        z3="-0.61829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.04052"
                        y3="-1.20611"
                        z3="-0.05094"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.93577"
                        y3="0.33962"
                        z3="-0.28044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.53236"
                        y3="-3.04696"
                        z3="0.25709"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.1144"
                        y3="1.74977"
                        z3="1.54368"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.87488"
                        y3="-0.59688"
                        z3="1.87319"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.96294"
                        y3="2.5968"
                        z3="0.37431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.47867"
                        y3="1.35671"
                        z3="-1.51435"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64249"
                        y3="-1.90505"
                        z3="-0.66429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98934"
                        y3="-0.42911"
                        z3="0.50018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51832"
                        y3="1.22829"
                        z3="0.00574"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13941"
                        y3="-3.48765"
                        z3="1.06157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18078"
                        y3="-2.7013"
                        z3="-0.56864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.81247"
                        y3="-3.79751"
                        z3="-0.12441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C7H10Cl2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.04229999999995</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/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/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-23231.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=000298250-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">000298250</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000846 0.000179 0.094421 0.032774</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.650507e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1664.8263629084</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="1.531822"
                                 y3="1.206678"
                                 z3="2.255183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.795775"
                                 y3="-0.368377"
                                 z3="-1.794854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.883058"
                                 y3="0.654615"
                                 z3="-0.917921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.697998"
                                 y3="-0.455823"
                                 z3="-1.06311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.340089"
                                 y3="1.721104"
                                 z3="-0.557564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.382375"
                                 y3="-0.547566"
                                 z3="0.48331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.812047"
                                 y3="-1.915568"
                                 z3="0.878444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.228896"
                                 y3="1.386344"
                                 z3="-0.465457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.746286"
                                 y3="0.022539"
                                 z3="-2.37956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.700935"
                                 y3="1.219103"
                                 z3="0.667419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.975009"
                                 y3="-0.31734"
                                 z3="0.809561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.800589"
                                 y3="1.518975"
                                 z3="0.515229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.483464"
                                 y3="0.709011"
                                 z3="-0.618285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.040524"
                                 y3="-1.206108"
                                 z3="-0.050937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.935772"
                                 y3="0.339616"
                                 z3="-0.280441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.532356"
                                 y3="-3.04696"
                                 z3="0.257086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.114397"
                                 y3="1.74977"
                                 z3="1.543684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.87488"
                                 y3="-0.596884"
                                 z3="1.873187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.962937"
                                 y3="2.596804"
                                 z3="0.374312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.478667"
                                 y3="1.35671"
                                 z3="-1.51435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.64249"
                                 y3="-1.905054"
                                 z3="-0.664287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.98934"
                                 y3="-0.429111"
                                 z3="0.500183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.518315"
                                 y3="1.228287"
                                 z3="0.005735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.13941"
                                 y3="-3.48765"
                                 z3="1.061574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.180782"
                                 y3="-2.701301"
                                 z3="-0.568638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.812467"
                                 y3="-3.797512"
                                 z3="-0.124405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10Cl2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.04229999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.899906 0.000000 5.464845 6.813394 0.000000 3.803977 3.184230 3.752081 0.000000 4.052660 5.681014 1.909976 3.024630 0.000000 4.640888 6.587236 1.912948 3.447975 2.704929 0.000000 3.487392 4.294526 4.846294 2.431768 4.463092 3.497412 0.000000 6.373385 8.321159 1.597320 5.293869 2.909597 2.837218 6.174123 0.000000 6.417572 6.579761 1.598316 3.718194 2.860451 2.941679 5.199287 2.778828 0.000000 2.739772 5.366869 2.755651 2.785161 1.470070 2.445865 3.487092 3.709162 3.859962 0.000000 3.270574 5.435620 2.751280 2.514961 2.481445 1.462916 2.398468 3.887929 3.663800 1.567156 0.000000 1.913027 4.227259 4.046022 2.530120 2.402966 3.795111 3.453714 5.125920 4.816580 1.538720 2.571271 0.000000 2.916647 2.809246 4.377129 1.473657 3.000078 4.211557 3.095063 5.754406 4.632938 2.585503 3.022620 1.551520 0.000000 3.689444 4.296537 3.506273 1.460423 3.242547 2.490655 1.447052 4.943187 3.775342 2.614159 1.550364 2.907592 2.512390 0.000000 3.025270 1.879975 5.862115 2.500585 4.502032 5.445466 3.307428 7.243089 6.065692 3.859738 4.112652 2.565733 1.536161 3.361588 0.000000 4.699556 4.063044 5.880321 3.025403 5.625747 4.650082 1.478167 7.305359 5.889016 4.832728 3.747390 4.631402 3.856940 2.440813 3.705052 0.000000 2.793502 6.304139 3.222891 3.865849 2.113528 2.830179 4.193857 3.724088 4.586745 1.104717 2.198024 2.185900 3.536407 3.526079 4.660454 5.627544 0.000000 3.031661 5.943211 3.659141 3.334019 3.390876 2.051032 2.360967 4.544433 4.687398 2.186765 1.104297 3.021275 3.670774 2.183932 4.476183 3.795977 2.381748 0.000000 2.407022 4.639240 4.498182 3.384510 2.634231 4.592391 4.542953 5.396810 5.288571 2.180010 3.526657 1.099059 2.195441 3.955997 3.068498 5.673628 2.529864 3.977919 0.000000 3.772892 2.902343 4.457949 2.024435 2.998934 4.746004 4.108242 5.803217 4.514292 3.087024 3.771410 2.145999 1.105653 3.319270 2.163369 4.746912 4.028653 4.564112 2.317510 0.000000 4.788926 4.830916 3.411214 2.014011 3.694192 2.487359 2.120332 4.871873 3.329224 3.396647 2.191719 3.898424 3.369738 1.107739 4.241443 2.623515 4.295995 2.864278 4.891095 3.982589 0.000000 2.807167 2.433356 6.137633 2.773959 4.948354 5.373047 2.663314 7.505416 6.433841 4.045084 3.977973 2.930170 2.194073 3.176088 1.096898 3.005833 4.762045 4.104325 3.643942 3.087010 4.089571 0.000000 3.001106 2.422486 6.493059 3.454395 4.915716 6.180605 4.239025 7.763136 6.810924 4.270829 4.819238 2.780309 2.190814 4.312172 1.100450 4.720694 4.909099 5.110654 2.922096 2.547021 5.251576 1.808663 0.000000 4.881658 4.542311 6.804553 3.972899 6.469903 5.424484 2.065641 8.163514 6.930574 5.511483 4.451290 5.211260 4.567730 3.345927 4.133178 1.099965 6.184679 4.254549 6.235142 5.526282 3.636231 3.223694 5.025558 0.000000 4.864917 3.091010 6.084952 2.735932 5.652815 5.154374 2.141228 7.602859 5.913945 5.020129 4.188284 4.570605 3.481228 2.727236 3.146465 1.105331 5.927237 4.441638 5.517447 4.225493 2.934966 2.637990 4.190532 1.810427 0.000000 5.587650 4.842468 5.840206 3.472917 5.939381 4.597660 2.132468 7.239062 5.687111 5.299415 4.022308 5.354840 4.582893 2.729169 4.652806 1.107747 6.104725 4.132981 6.415500 5.379756 2.447401 4.058942 5.709396 1.806471 1.808676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10Cl2O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.335959"
                                 y3="2.664241"
                                 z3="0.420888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.645549"
                                 y3="-1.281886"
                                 z3="-1.340635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.053132"
                                 y3="-0.49197"
                                 z3="-0.378329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.66044"
                                 y3="-1.015969"
                                 z3="-0.264657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.72104"
                                 y3="0.578664"
                                 z3="-1.231137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.265268"
                                 y3="-0.120025"
                                 z3="1.324698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.14484"
                                 y3="-0.417534"
                                 z3="2.042013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.487412"
                                 y3="0.210443"
                                 z3="-0.408124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.875009"
                                 y3="-2.010107"
                                 z3="-0.845391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.937542"
                                 y3="1.264044"
                                 z3="-0.193114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.911216"
                                 y3="0.389064"
                                 z3="1.106769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.471438"
                                 y3="1.453517"
                                 z3="-0.781786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.235327"
                                 y3="0.121551"
                                 z3="-1.004397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.128177"
                                 y3="-0.760729"
                                 z3="1.071152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.746429"
                                 y3="0.26724"
                                 z3="-0.769584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.031792"
                                 y3="-1.551158"
                                 z3="2.378453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.397918"
                                 y3="2.242958"
                                 z3="0.030894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.706393"
                                 y3="1.046016"
                                 z3="1.970443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.421522"
                                 y3="2.033014"
                                 z3="-1.714321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.063568"
                                 y3="-0.167137"
                                 z3="-2.057785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.362604"
                                 y3="-1.722149"
                                 z3="1.319935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.982828"
                                 y3="0.394461"
                                 z3="0.293955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.165925"
                                 y3="1.092526"
                                 z3="-1.364491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.750879"
                                 y3="-1.155754"
                                 z3="3.11091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.561007"
                                 y3="-1.92277"
                                 z3="1.48202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.446823"
                                 y3="-2.374631"
                                 z3="2.833213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10Cl2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.04229999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10Cl2O6S/c1-12-7-6-5(14-16(10,11)15-6)4(9)3(2-8)13-7/h3-7H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,10,11,14,2,1,8,9,7,4,5,6,3/E:(10,11)/CRV:10.1,11.1/rA:26ClClSOOOOO1O1CCCCCCCHHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s5;s6s10;s1s10;s4s12;s4s7s11;s2s13;s7;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5755600 0.2500678 0.2325686</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= 8256 NPrTT= 40266 LenC2= 7288 LenP2D= 23020.</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= 204 RedAO= T EigKep= 2.66D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">-2040.38748610815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.52045491922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132968811075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.14202422830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.378430690918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2039.84782119091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294203037396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2039.84807234661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251155700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.00697343315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158901086542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2038.45859185504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.548381578109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2039.81271774184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.354125886806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.88907847672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.076360734874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.89169364310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002615166378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.92112487879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029431235695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.94728884301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026163964223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.94853066004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001241817029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95043018553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001899525482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95067324361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243058081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071425479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041011187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071877983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004525032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071945575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071953495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071955667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071955907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071955950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071955954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2040.95071955955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2040.95071956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.034168907032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.155972268227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416026278728e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223078195.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146230 IEndB=      146230 NGot=   402653184 MDV=   183882450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882450 LenY=   183840393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652716 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=222939927.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.19D-14 1.23D-09 XBig12= 3.82D+02 8.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.19D-14 1.23D-09 XBig12= 3.84D+02 4.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.19D-14 1.23D-09 XBig12= 2.44D+00 2.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.19D-14 1.23D-09 XBig12= 5.75D-03 1.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.19D-14 1.23D-09 XBig12= 1.57D-06 1.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.19D-14 1.23D-09 XBig12= 1.44D-10 1.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.23D-09 XBig12= 3.62D-14 2.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 81 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 141.05 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">173.881 7.892 134.749 8.831 8.621 114.531</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.912 20.951 313.936 22.275 48.513 255.631</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">PT1603.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T07:23:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-100.72733 -100.70059 -88.35576 -18.84873 -18.84672 -18.83510 -18.83458 -18.80189 -18.79852 -10.03002 -10.02261 -10.01722 -10.01118 -10.00565 -9.97488 -9.95426 -9.20597 -9.17924 -7.94553 -7.03180 -7.01837 -7.01763 -7.00521 -6.99126 -6.99105 -5.96537 -5.96395 -5.96301 -1.05425 -1.00509 -0.98160 -0.96000 -0.94965 -0.94508 -0.82355 -0.78777 -0.74430 -0.72655 -0.67464 -0.65442 -0.63601 -0.61215 -0.60112 -0.53741 -0.51754 -0.50655 -0.49162 -0.47534 -0.46859 -0.45323 -0.44792 -0.44383 -0.43285 -0.42368 -0.41598 -0.39660 -0.38519 -0.38209 -0.37185 -0.36831 -0.35738 -0.33218 -0.32430 -0.31444 -0.31147 -0.30755 -0.30123 -0.29323 -0.29119 -0.28270 -0.27778 -0.26798 -0.26349 -0.25260 -0.24379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.18856 -0.14184 -0.07630 -0.05906 -0.03978 -0.00504 0.00353 0.01945 0.03813 0.07197 0.07734 0.07755 0.09111 0.09327 0.10328 0.11436 0.11667 0.12817 0.14162 0.15425 0.15961 0.16778 0.17241 0.17969 0.18587 0.22346 0.22642 0.24328 0.24866 0.27219 0.28317 0.28851 0.30002 0.30926 0.31885 0.32990 0.34738 0.35429 0.36030 0.36675 0.37441 0.38512 0.39222 0.41519 0.42174 0.43518 0.44858 0.46920 0.47825 0.49788 0.52488 0.53822 0.55144 0.57846 0.59534 0.60810 0.61132 0.63063 0.66773 0.68271 0.68696 0.69674 0.70870 0.71702 0.72627 0.74427 0.75337 0.79717 0.81578 0.83066 0.85535 0.86119 0.87061 0.88356 0.90190 0.91537 0.92151 0.93755 0.95075 0.97491 0.98719 1.00514 1.02449 1.04645 1.08317 1.08841 1.09840 1.11314 1.13487 1.15727 1.18257 1.21611 1.27786 1.34042 1.36798 1.39097 1.43330 1.60129 1.68725 1.72491 1.81298 4.96087 5.00412 5.04776 5.88115 5.89292 5.89945 5.90464 5.91580 5.91884 7.13969 8.62067 8.75077 22.35121 22.45967 22.50249 22.53219 22.56343 22.57562 22.59808 41.35800 41.36335 41.43149 41.48207 41.50347 41.54021 191.33610 217.48996 217.63556</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S O O O O O O C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.013644 -0.042041 1.161891 -0.210569 -0.362609 -0.352701 -0.278723 -0.436896 -0.430173 -0.092545 -0.111652 -0.482605 0.064212 -0.052726 -0.649456 -0.513467 0.301514 0.318544 0.331704 0.286216 0.256450 0.309256 0.290302 0.238745 0.250862 0.220111</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl S O O O O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.013644 -0.042041 1.161891 -0.210569 -0.362609 -0.352701 -0.278723 -0.436896 -0.430173 0.208969 0.206892 -0.150901 0.350427 0.203724 -0.049898 0.196251</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">1.15823726e+00 8.98849481e-01 5.03407692e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73881078e+02 7.89153591e+00 1.34749410e+02 8.83130467e+00 8.62149503e+00 1.14531114e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0397 -0.0019 -0.0005 0.0017 6.1710 10.1926 28.9622 48.3337 59.6409</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">28.5708 48.3311 59.6192 88.3162 110.8786 115.7958 138.7417 154.1319 174.1432 181.6101 185.6190 216.7584 226.5540 241.2382 270.8995 284.0363 328.2182 353.0215 367.8701 419.4438 460.5161 470.4905 484.5932 503.6425 534.1646 595.6352 634.8227 681.5073 720.2737 740.9488 807.4701 853.2446 864.6506 888.6327 902.4094 919.9009 964.2958 987.1333 997.2075 1004.6847 1040.5535 1069.3873 1078.4846 1119.6689 1125.2334 1152.9204 1174.1856 1203.7441 1216.4213 1241.4705 1244.4408 1274.6359 1300.8832 1306.6985 1319.4210 1335.7645 1350.8047 1355.6096 1435.1744 1436.5785 1460.8039 1482.5419 2967.9561 3014.9533 3034.0152 3039.4325 3055.6019 3064.1200 3067.6969 3106.1597 3128.1092 3166.0677</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">9.9569 9.9226 8.1914 8.4213 14.0307 4.8531 1.6882 5.2525 2.4148 3.7484 7.1226 5.3915 8.7975 11.6330 8.7600 8.1323 6.7431 8.9502 10.7918 3.6109 10.6616 10.0061 7.7682 8.2673 6.1682 7.6257 5.9612 6.4200 5.8347 4.3555 3.8783 3.1117 5.2775 12.7893 6.1356 2.9389 6.2228 2.8053 5.8397 19.6494 3.5376 3.3898 2.6372 1.2916 1.7786 1.3968 1.4383 1.5176 1.3158 1.2210 1.1684 1.3763 1.2229 1.2577 1.2851 1.2071 1.3362 1.2274 1.1210 1.1105 1.0487 1.0526 1.0328 1.0859 1.0851 1.0859 1.0856 1.1023 1.0599 1.0882 1.1017 1.1077</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0048 0.0137 0.0172 0.0387 0.1016 0.0383 0.0191 0.0735 0.0431 0.0728 0.1446 0.1492 0.2660 0.3989 0.3788 0.3866 0.4280 0.6572 0.8605 0.3743 1.3322 1.3050 1.0748 1.2355 1.0370 1.5940 1.4154 1.7568 1.7835 1.4088 1.4898 1.3347 2.3247 5.9504 2.9439 1.4653 3.4092 1.6106 3.4215 11.6858 2.2568 2.2840 1.8073 0.9540 1.3269 1.0939 1.1683 1.2956 1.1472 1.1088 1.0661 1.3175 1.2193 1.2652 1.3182 1.2689 1.4365 1.3290 1.3605 1.3503 1.3185 1.3631 5.3600 5.8154 5.8851 5.9107 5.9720 6.0976 5.8769 6.1860 6.3514 6.5419</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.8156 0.0377 0.4281 3.2677 0.2388 0.2836 9.0024 2.6386 9.2588 1.7527 0.8872 0.9880 1.0076 3.1985 0.8107 15.3394 6.4553 8.7923 19.2087 25.1035 35.3688 27.8705 42.4258 43.4599 3.5808 1.4112 16.3127 39.9275 31.9630 43.3606 19.9443 10.6173 55.3742 112.5121 29.9043 11.2831 41.9071 23.3808 130.2193 90.7495 56.9555 11.5856 35.6231 1.1022 8.2452 8.8255 17.1151 11.9017 14.4622 10.8659 5.9553 5.0641 11.5773 1.7063 0.7472 2.2108 4.6705 1.0108 6.8191 12.7792 11.9493 8.7501 53.1089 18.8344 4.8513 13.7824 10.6126 25.5680 5.8247 2.2844 15.6375 2.2736</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.07 0.07 -0.14 0.15 0.09 0.25 -0.07 0.04 0.07 0.01 -0.02 -0.15 -0.03 -0.07 -0.01 0.06 -0.01 0.03 0.03 -0.19 -0.11 -0.02 0.15 0.15 -0.20 0.02 0.08 0.00 -0.05 -0.05 0.06 -0.05 -0.06 -0.02 -0.02 -0.09 0.06 0.02 -0.06 0.02 -0.09 -0.13 0.03 0.07 0.12 -0.02 -0.24 -0.16 0.00 -0.06 -0.03 0.14 -0.06 -0.07 -0.07 -0.05 -0.11 0.19 0.03 -0.08 -0.01 -0.09 -0.20 -0.10 0.09 0.14 0.07 0.07 0.15 -0.03 -0.32 -0.11 0.00 -0.19 -0.17 -0.07 -0.26 -0.25 0.05 0.07 -0.03 -0.11 -0.08 0.11 0.10 -0.04 0.04 -0.12 0.07 -0.11 -0.06 0.17 0.03 -0.01 0.17 0.04 -0.02 -0.11 -0.08 -0.03 -0.31 -0.05 0.39 -0.03 0.13 0.00 0.12 0.02 0.01 0.09 0.00 -0.01 0.09 -0.02 -0.04 0.07 -0.04 -0.06 0.03 -0.08 -0.04 0.00 0.03 -0.11 -0.21 -0.16 0.04 0.13 0.06 0.08 0.06 0.01 -0.02 0.10 -0.01 -0.01 0.12 -0.06 -0.12 0.04 -0.13 -0.09 0.00 0.04 0.03 -0.04 0.03 -0.08 -0.32 -0.13 -0.14 -0.19 -0.19 -0.18 -0.19 -0.22 0.01 0.03 -0.02 -0.10 -0.12 0.20 -0.01 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</module>
