<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.1112"
                        y3="0.9941"
                        z3="0.0189"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.1114"
                        y3="-0.9934"
                        z3="0.0189"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.0710"
                        y3="-0.6535"
                        z3="-0.0012"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.0709"
                        y3="0.6534"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.1189"
                        y3="-1.3918"
                        z3="1.2498"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.0964"
                        y3="-1.3543"
                        z3="-1.2741"/>
                  <atom elementType="O" id="a7" x3="2.1186" y3="1.3916" z3="1.2497"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.0961"
                        y3="1.3540"
                        z3="-1.2741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6485"
                        y3="0.3902"
                        z3="0.0270"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6486"
                        y3="-0.3908"
                        z3="0.0270"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4262"
                        y3="0.4979"
                        z3="0.0038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4265"
                        y3="-0.4978"
                        z3="0.0038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7793"
                        y3="-0.1863"
                        z3="-0.0242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.7793"
                        y3="0.1867"
                        z3="-0.0242"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.7200"
                        y3="1.0179"
                        z3="0.9212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7068"
                        y3="1.0412"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7070"
                        y3="-1.0417"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7202"
                        y3="-1.0185"
                        z3="0.9212"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3209"
                        y3="1.1089"
                        z3="0.9067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3020"
                        y3="1.1431"
                        z3="-0.8724"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3212"
                        y3="-1.1087"
                        z3="0.9067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3024"
                        y3="-1.1429"
                        z3="-0.8724"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9014"
                        y3="-0.8520"
                        z3="0.8356"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8975"
                        y3="-0.7867"
                        z3="-0.9314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9013"
                        y3="0.8524"
                        z3="0.8357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8974"
                        y3="0.7871"
                        z3="-0.9314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.09779999999995</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/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-24491.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=000019847.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019847</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 32 16 16 16 16 12 12 12 12 12 12 1 1 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</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 1 1 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 4 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 14 5 6 9 11 7 8 10 12 10 15 16 17 18 13 19 20 14 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7802 1.7802 1.4534 1.4533 1.7645 1.7783 1.4533 1.4532 1.7647 1.7785 1.5141 1.0949 1.0949 1.0948 1.0949 1.5165 1.0953 1.0952 1.5164 1.0952 1.0951 1.0942 1.0943 1.0943 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 10 10 15 4 4 4 9 9 17 3 3 3 13 13 19 4 4 4 14 14 21 1 1 1 11 11 23 2 2 2 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 9 11 9 11 11 8 10 12 10 12 12 10 15 16 15 16 16 9 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.5552 108.2567 107.5398 108.2589 107.5398 103.376 120.5642 108.2565 107.5396 108.2553 107.5367 103.3723 112.6765 107.4284 107.2138 110.59 110.629 108.1121 112.6595 107.2161 107.4327 110.632 110.5946 108.1154 112.8172 106.8726 107.0238 110.6516 110.6224 108.6616 112.8152 106.8632 107.0184 110.6577 110.6239 108.6707 111.5893 107.5108 107.6415 111.0717 111.0526 107.7927 111.5855 107.5073 107.64 111.0732 111.0551 107.7975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">10 15 16 10 15 16 10 15 16 13 19 20 13 19 20 13 19 20 9 17 18 9 17 18 9 17 18 14 21 22 14 21 22 14 21 22 4 17 18 4 17 18 4 17 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">66.1311 -55.9182 -171.9184 -66.1317 171.8191 55.8189 179.9993 57.95 -58.0502 -65.8509 55.9819 172.2493 65.3764 -172.7908 -56.5234 179.764 -58.4032 57.8642 66.1329 -171.9218 -55.9145 -66.1386 55.8067 171.814 179.999 -58.0557 57.9517 -65.853 55.9796 172.2502 65.3832 -172.7841 -56.5135 179.7638 -58.4035 57.8671 178.0153 58.0219 -61.7406 -61.7379 178.2686 58.5062 58.0155 -61.978 178.2595 178.7088 58.7589 -61.1883 59.034 -60.916 179.1368 -61.4435 178.6065 58.6593 178.7089 58.765 -61.191 59.0431 -60.9008 179.1432 -61.4508 178.6053 58.6493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</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= 7750 NPrTT= 36372 LenC2= 6231 LenP2D= 18903.</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= 196 RedAO= T EigKep= 3.65D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 8 out of a maximum of 146</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">0.00546 0.00549 0.00578 0.00654 0.00657 0.00827 0.00839 0.03477 0.04514 0.04517 0.04689 0.04692 0.04897 0.04931 0.04978 0.05315 0.05476 0.06090 0.06091 0.06303 0.07680 0.07690 0.07691 0.07718 0.07743 0.08170 0.08187 0.10640 0.10669 0.11270 0.11271 0.11341 0.11345 0.12159 0.16000 0.16000 0.16000 0.16626 0.17098 0.17098 0.20782 0.22007 0.22013 0.22137 0.22238 0.22310 0.23670 0.25000 0.27742 0.27897 0.28012 0.28192 0.29115 0.30712 0.30759 0.32694 0.34211 0.34218 0.34224 0.34236 0.34254 0.34257 0.34259 0.34291 0.34322 0.34323 0.34328 0.35002 0.44747 0.94451 0.94492 0.94519</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.50891505D-06.</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">0.00314211 0.00000704 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000233 0.00000092 0.00000092</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">3.57141 3.57141 3.09051 3.09070 3.72302 3.71372 3.09052 3.09070 3.72302 3.71373 2.85261 2.08121 2.08137 2.08137 2.08121 2.86977 2.08016 2.08017 2.86977 2.08016 2.08017 2.07671 2.07677 2.07671 2.07677 2.11305 1.86623 1.88151 1.86486 1.88145 1.83919 2.11305 1.86623 1.88151 1.86486 1.88145 1.83919 1.85477 1.82848 1.82879 1.98073 1.97931 1.97347 1.85476 1.82879 1.82848 1.97931 1.98073 1.97347 1.86860 1.82400 1.82378 1.98254 1.98241 1.96460 1.86859 1.82401 1.82378 1.98254 1.98242 1.96460 1.87107 1.85390 1.85380 1.96620 1.96609 1.94388 1.87107 1.85390 1.85380 1.96620 1.96609 1.94388 1.15399 -0.94766 -3.02903 -1.13205 3.04948 0.96812 -3.13028 1.05125 -1.03012 -1.15167 0.95645 3.02365 1.15653 -3.01853 -0.95134 -3.13996 -1.03184 1.03536 1.15398 -3.02904 -0.94767 -1.13206 0.96811 3.04947 -3.13030 -1.03013 1.05124 -1.15163 0.95649 3.02369 1.15658 -3.01849 -0.95129 -3.13991 -1.03179 1.03541 3.13582 1.13604 -1.14722 -1.14721 3.13619 0.85293 1.13604 -0.86374 3.13619 -3.13905 1.11092 -1.10603 1.13992 -0.89329 -3.11025 -1.13517 3.11480 0.89785 -3.13907 1.11091 -1.10604 1.13990 -0.89331 -3.11026 -1.13519 3.11478 0.89784</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00027 -0.00027 0.00001 0.00004 0.00029 -0.00009 0.00001 0.00004 0.00029 -0.00009 -0.00032 0.00000 0.00001 0.00001 0.00000 -0.00009 0.00001 0.00001 -0.00009 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00014 0.00013 0.00013 0.00013 0.00012 -0.00043 -0.00014 0.00013 0.00013 0.00013 0.00012 -0.00043 0.00009 -0.00005 -0.00005 0.00002 0.00000 -0.00001 0.00009 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00004 -0.00005 -0.00005 0.00002 0.00000 0.00005 0.00004 -0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00081 -0.00080 -0.00062 -0.00061 0.00089 0.00012 -0.00062 -0.00061 0.00089 0.00012 -0.00030 0.00018 0.00019 0.00019 0.00018 0.00033 0.00014 0.00015 0.00033 0.00014 0.00015 0.00013 0.00013 0.00013 0.00013 -0.00091 0.00055 0.00048 0.00051 0.00038 -0.00110 -0.00091 0.00055 0.00048 0.00051 0.00038 -0.00110 0.00080 0.00028 0.00024 0.00020 0.00017 -0.00150 0.00080 0.00024 0.00028 0.00017 0.00020 -0.00150 0.00042 0.00060 0.00052 -0.00009 -0.00012 -0.00109 0.00042 0.00060 0.00052 -0.00009 -0.00012 -0.00109 0.00037 0.00060 0.00060 -0.00031 -0.00034 -0.00074 0.00037 0.00060 0.00060 -0.00031 -0.00034 -0.00074 0.00002 -0.00074 0.00072 0.00044 -0.00031 0.00114 0.00030 -0.00046 0.00100 0.00036 0.00077 0.00003 -0.00018 0.00022 -0.00052 0.00004 0.00045 -0.00029 0.00002 0.00072 -0.00073 0.00045 0.00114 -0.00031 0.00030 0.00100 -0.00045 0.00036 0.00077 0.00003 -0.00018 0.00023 -0.00051 0.00004 0.00045 -0.00029 -0.00078 -0.00164 0.00016 0.00016 -0.00071 0.00109 -0.00164 -0.00251 -0.00071 -0.00032 -0.00110 0.00046 -0.00126 -0.00204 -0.00048 0.00051 -0.00028 0.00128 -0.00031 -0.00110 0.00046 -0.00125 -0.00204 -0.00048 0.00052 -0.00027 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00055 -0.00055 0.00006 0.00009 0.00164 0.00022 0.00006 0.00009 0.00164 0.00022 -0.00107 -0.00010 -0.00004 -0.00004 -0.00010 -0.00045 -0.00003 -0.00004 -0.00045 -0.00003 -0.00004 -0.00004 -0.00006 -0.00004 -0.00006 -0.00010 0.00035 0.00033 0.00027 0.00027 -0.00136 -0.00010 0.00035 0.00033 0.00027 0.00027 -0.00136 0.00011 -0.00079 -0.00084 0.00056 0.00024 0.00045 0.00011 -0.00084 -0.00078 0.00024 0.00056 0.00045 0.00010 -0.00040 -0.00043 0.00005 0.00017 0.00038 0.00010 -0.00039 -0.00043 0.00005 0.00017 0.00038 0.00005 0.00016 0.00014 -0.00025 -0.00018 0.00012 0.00005 0.00016 0.00014 -0.00024 -0.00018 0.00012 0.00107 0.00077 0.00099 0.00079 0.00048 0.00070 0.00098 0.00068 0.00090 0.00023 0.00013 0.00021 0.00055 0.00045 0.00052 0.00033 0.00023 0.00030 0.00108 0.00099 0.00077 0.00079 0.00070 0.00048 0.00099 0.00090 0.00068 0.00023 0.00014 0.00021 0.00055 0.00045 0.00052 0.00033 0.00023 0.00030 -0.00139 -0.00057 -0.00198 -0.00198 -0.00116 -0.00257 -0.00057 0.00026 -0.00116 -0.00038 -0.00047 -0.00028 0.00001 -0.00007 0.00011 -0.00075 -0.00083 -0.00065 -0.00038 -0.00046 -0.00028 0.00002 -0.00007 0.00011 -0.00074 -0.00083 -0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00135 -0.00135 -0.00056 -0.00052 0.00253 0.00034 -0.00057 -0.00052 0.00252 0.00034 -0.00137 0.00009 0.00016 0.00016 0.00009 -0.00012 0.00012 0.00012 -0.00012 0.00012 0.00012 0.00009 0.00007 0.00009 0.00007 -0.00101 0.00090 0.00081 0.00078 0.00065 -0.00246 -0.00101 0.00090 0.00081 0.00077 0.00065 -0.00246 0.00091 -0.00050 -0.00060 0.00077 0.00041 -0.00104 0.00091 -0.00060 -0.00050 0.00041 0.00076 -0.00104 0.00051 0.00020 0.00009 -0.00003 0.00005 -0.00071 0.00051 0.00020 0.00009 -0.00003 0.00005 -0.00071 0.00042 0.00076 0.00074 -0.00055 -0.00053 -0.00062 0.00042 0.00076 0.00074 -0.00055 -0.00052 -0.00062 0.00109 0.00003 0.00171 0.00123 0.00017 0.00184 0.00128 0.00022 0.00189 0.00059 0.00090 0.00023 0.00036 0.00067 0.00000 0.00037 0.00068 0.00001 0.00110 0.00171 0.00004 0.00124 0.00185 0.00018 0.00129 0.00190 0.00022 0.00059 0.00091 0.00024 0.00036 0.00068 0.00001 0.00037 0.00068 0.00002 -0.00217 -0.00221 -0.00182 -0.00182 -0.00187 -0.00148 -0.00221 -0.00226 -0.00187 -0.00069 -0.00157 0.00018 -0.00124 -0.00212 -0.00037 -0.00023 -0.00111 0.00064 -0.00069 -0.00156 0.00018 -0.00123 -0.00211 -0.00036 -0.00023 -0.00110 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.57006 3.57006 3.08995 3.09018 3.72554 3.71407 3.08995 3.09018 3.72554 3.71407 2.85123 2.08130 2.08153 2.08153 2.08130 2.86965 2.08028 2.08028 2.86965 2.08028 2.08028 2.07680 2.07683 2.07680 2.07683 2.11204 1.86713 1.88233 1.86563 1.88210 1.83673 2.11204 1.86713 1.88233 1.86563 1.88210 1.83673 1.85568 1.82797 1.82819 1.98150 1.97972 1.97243 1.85567 1.82819 1.82797 1.97972 1.98150 1.97243 1.86911 1.82421 1.82387 1.98250 1.98246 1.96389 1.86911 1.82421 1.82387 1.98250 1.98247 1.96389 1.87149 1.85466 1.85454 1.96565 1.96557 1.94326 1.87149 1.85466 1.85454 1.96564 1.96557 1.94326 1.15508 -0.94763 -3.02732 -1.13082 3.04966 0.96996 -3.12900 1.05147 -1.02822 -1.15108 0.95735 3.02388 1.15689 -3.01786 -0.95133 -3.13959 -1.03116 1.03537 1.15508 -3.02733 -0.94763 -1.13082 0.96996 3.04965 -3.12901 -1.02823 1.05146 -1.15103 0.95740 3.02393 1.15694 -3.01781 -0.95128 -3.13954 -1.03111 1.03542 3.13365 1.13383 -1.14904 -1.14904 3.13432 0.85146 1.13383 -0.86600 3.13432 -3.13974 1.10935 -1.10585 1.13868 -0.89541 -3.11061 -1.13541 3.11369 0.89849 -3.13975 1.10934 -1.10586 1.13867 -0.89542 -3.11062 -1.13542 3.11368 0.89848</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">0.000431 0.000089 0.008246 0.003143</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">-3.334953e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 4 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 14 5 6 9 11 7 8 10 12 10 15 16 17 18 13 19 20 14 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8899 1.8899 1.6354 1.6355 1.9701 1.9652 1.6354 1.6355 1.9701 1.9652 1.5095 1.1013 1.1014 1.1014 1.1013 1.5186 1.1008 1.1008 1.5186 1.1008 1.1008 1.0989 1.099 1.0989 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 10 10 15 4 4 4 9 9 17 3 3 3 13 13 19 4 4 4 14 14 21 1 1 1 11 11 23 2 2 2 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 9 11 9 11 11 8 10 12 10 12 12 10 15 16 15 16 16 9 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">121.069 106.9271 107.8028 106.8485 107.7992 105.3777 121.0691 106.9269 107.8027 106.8485 107.7993 105.3778 106.2703 104.7641 104.7819 113.4876 113.4058 113.0716 106.2702 104.7819 104.764 113.4059 113.4876 113.0716 107.0627 104.5078 104.4949 113.5911 113.5839 112.563 107.0626 104.5078 104.4949 113.5909 113.584 112.5631 107.2045 106.2207 106.2147 112.6549 112.6487 111.376 107.2046 106.2209 106.2148 112.6547 112.6487 111.3759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">10 15 16 10 15 16 10 15 16 13 19 20 13 19 20 13 19 20 9 17 18 9 17 18 9 17 18 14 21 22 14 21 22 14 21 22 4 17 18 4 17 18 4 17 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">66.1187 -54.2969 -173.5504 -64.8617 174.7226 55.4691 -179.3521 60.2322 -59.0213 -65.9861 54.8005 173.2422 66.2642 -172.9492 -54.5076 -179.9066 -59.12 59.3217 66.1181 -173.5511 -54.2976 -64.8624 55.4685 174.722 -179.3529 -59.0221 60.2314 -65.9834 54.803 173.2448 66.2669 -172.9467 -54.505 -179.9036 -59.1172 59.3245 179.6695 65.0904 -65.7306 -65.7304 179.6905 48.8695 65.0904 -49.4886 179.6904 -179.8543 63.6513 -63.3707 65.3124 -51.182 -178.2039 -65.0405 178.4651 51.4431 -179.8553 63.6502 -63.3715 65.3116 -51.183 -178.2047 -65.0415 178.4639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.1112"
                                 y3="0.9941"
                                 z3="0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.1114"
                                 y3="-0.9934"
                                 z3="0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.0710"
                                 y3="-0.6535"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.0709"
                                 y3="0.6534"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.1189"
                                 y3="-1.3918"
                                 z3="1.2498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.0964"
                                 y3="-1.3543"
                                 z3="-1.2741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="2.1186" y3="1.3916" z3="1.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.0961"
                                 y3="1.3540"
                                 z3="-1.2741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6485"
                                 y3="0.3902"
                                 z3="0.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6486"
                                 y3="-0.3908"
                                 z3="0.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4262"
                                 y3="0.4979"
                                 z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4265"
                                 y3="-0.4978"
                                 z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7793"
                                 y3="-0.1863"
                                 z3="-0.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.7793"
                                 y3="0.1867"
                                 z3="-0.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.7200"
                                 y3="1.0179"
                                 z3="0.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7068"
                                 y3="1.0412"
                                 z3="-0.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7070"
                                 y3="-1.0417"
                                 z3="-0.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7202"
                                 y3="-1.0185"
                                 z3="0.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3209"
                                 y3="1.1089"
                                 z3="0.9067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3020"
                                 y3="1.1431"
                                 z3="-0.8724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3212"
                                 y3="-1.1087"
                                 z3="0.9067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3024"
                                 y3="-1.1429"
                                 z3="-0.8724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.9014"
                                 y3="-0.8520"
                                 z3="0.8356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.8975"
                                 y3="-0.7867"
                                 z3="-0.9314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.9013"
                                 y3="0.8524"
                                 z3="0.8357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.8974"
                                 y3="0.7871"
                                 z3="-0.9314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 12.383138 0.000000 4.363279 8.189481 0.000000 8.189215 4.363255 4.343193 0.000000 4.811039 8.331367 1.453404 4.827242 0.000000 4.827572 8.316855 1.453286 4.797658 2.524279 0.000000 8.330815 4.810982 4.827000 1.453260 5.069884 5.628122 0.000000 8.316318 4.827501 4.797401 1.453186 5.628118 4.991187 2.524180 0.000000 5.495985 6.900048 1.764543 2.732253 2.613970 2.613916 3.186635 3.186628 0.000000 6.900211 5.495942 2.732404 1.764677 3.186895 3.186882 2.613971 2.613895 1.514077 0.000000 2.730507 9.653498 1.778290 5.499301 2.613908 2.613817 5.752893 5.732515 2.779884 4.170650 0.000000 9.653689 2.730300 5.499707 1.778465 5.753539 5.733153 2.613944 2.613839 4.170696 2.780057 6.924660 0.000000 1.780213 10.920651 2.748398 6.901512 3.186540 3.181890 7.189827 7.155830 4.171149 5.431992 1.516507 8.211758 0.000000 10.920474 1.780164 6.901672 2.748412 7.190264 7.156269 3.186523 3.181886 5.431855 4.171188 8.211447 1.516375 9.565875 0.000000 5.466237 7.178266 2.338718 2.961892 2.805629 3.512998 2.881877 3.586464 1.094858 2.158030 2.904400 4.509150 4.338409 5.641540 0.000000 5.474229 7.168324 2.335785 2.930673 3.511204 2.801443 3.538402 2.851801 1.094891 2.158546 2.902013 4.492667 4.333160 5.613530 1.772802 0.000000 7.168665 5.474239 2.931011 2.335900 3.538831 2.852270 3.511151 2.801366 2.158542 1.094837 4.492781 2.902219 5.613863 4.333227 3.069266 2.517400 0.000000 7.178630 5.466243 2.962236 2.338902 2.882329 3.586829 2.805711 3.513004 2.158094 1.094864 4.509293 2.904619 5.641883 4.338500 2.494214 3.069333 1.772801 0.000000 2.930383 9.704439 2.343627 5.486645 2.795715 3.510362 5.457630 5.844643 2.903812 4.333578 1.095280 6.994578 2.161261 8.205502 2.602532 3.151034 4.892849 4.566895 0.000000 2.950970 9.693872 2.345660 5.465057 3.511293 2.802114 5.826488 5.417133 2.901179 4.332322 1.095187 6.980902 2.160825 8.181782 3.146331 2.597285 4.565728 4.905875 1.779529 0.000000 9.704645 2.930307 5.487013 2.343614 5.458255 5.845220 2.795603 3.510221 4.333485 2.903798 6.994555 1.095224 8.205821 2.161178 4.566611 4.892624 3.151102 2.602604 7.002517 7.218212 0.000000 9.694176 2.950804 5.465522 2.345693 5.827193 5.417850 3.511179 2.801969 4.332312 2.901246 6.980975 1.095117 8.182200 2.160674 4.905686 4.565569 2.597457 3.146464 7.218303 6.988841 1.779528 0.000000 2.353444 11.043947 2.958175 7.181882 2.864481 3.545584 7.381438 7.634283 4.503782 5.627525 2.165718 8.376829 1.094222 9.774155 4.581262 4.901515 5.859702 5.624717 2.519556 3.075023 8.226913 8.384761 0.000000 2.355289 11.051772 2.978610 7.176194 3.583908 2.878502 7.663410 7.321918 4.511943 5.642206 2.165530 8.381351 1.094287 9.767854 4.913269 4.572700 5.610868 5.919832 3.075318 2.504642 8.427890 8.207845 1.768210 0.000000 11.043659 2.353398 7.181999 2.958237 7.381810 7.634696 2.864533 3.545702 5.627424 4.503887 8.376454 2.165671 9.774065 1.094289 5.624386 5.859414 4.901640 4.581394 8.226506 8.384285 2.519458 3.074949 9.949769 10.090876 0.000000 11.051479 2.355217 7.176294 2.978632 7.663792 7.322314 3.583901 2.878559 5.642080 4.512015 8.380964 2.165436 9.767755 1.094276 5.919508 5.610528 4.572785 4.913382 8.427492 8.207337 3.075236 2.504477 10.090858 9.920530 1.768310 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4747241 0.1182639 0.1150400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|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="196">0.74382 1.22405 0.97388 1.01190 1.08623 0.91998 1.79082 1.79390 1.80358 0.22822 0.22791 0.22731 0.77245 0.81259 0.93366 0.71168 0.75457 0.96107 0.74382 1.22405 0.97388 1.01190 1.08623 0.91997 1.79081 1.79391 1.80358 0.22822 0.22791 0.22731 0.77241 0.81264 0.93366 0.71158 0.75465 0.96106 0.74091 1.22757 0.97457 1.00706 1.15134 0.41734 1.79999 1.79994 1.80058 0.20869 0.20844 0.20687 0.74939 0.74540 0.76246 0.50211 0.39057 0.15989 0.74091 1.22757 0.97457 1.00706 1.15134 0.41735 1.80000 1.79994 1.80058 0.20869 0.20844 0.20688 0.74940 0.74539 0.76245 0.50220 0.39060 0.15975 1.13254 0.85908 0.95248 1.04114 1.23972 1.16264 1.00630 0.48567 0.41236 0.30750 1.13254 0.85908 0.95251 1.04113 1.23979 1.16977 0.99915 0.48572 0.41792 0.30167 1.13254 0.85908 0.95247 1.04113 1.23971 1.16269 1.00638 0.48563 0.41233 0.30746 1.13254 0.85908 0.95250 1.04112 1.23978 1.16984 0.99918 0.48569 0.41792 0.30162 1.17408 0.81409 0.71506 0.73937 0.84379 0.91626 0.99647 0.03792 0.11652 0.22914 1.17408 0.81409 0.71506 0.73938 0.84376 0.91623 0.99648 0.03797 0.11648 0.22918 1.17416 0.81410 0.72536 0.68933 0.85433 0.89902 0.98190 0.03139 0.12848 0.21650 1.17416 0.81410 0.72536 0.68928 0.85431 0.89903 0.98191 0.03139 0.12848 0.21649 1.17424 0.81420 0.72046 0.79301 0.78894 0.86846 1.01264 0.04759 0.11754 0.27473 1.17424 0.81420 0.72046 0.79299 0.78897 0.86851 1.01262 0.04755 0.11754 0.27477 0.50216 0.20359 0.50197 0.20371 0.50200 0.20368 0.50216 0.20360 0.50468 0.22006 0.50488 0.21981 0.50471 0.22004 0.50491 0.21978 0.50848 0.19183 0.50853 0.19177 0.50845 0.19189 0.50853 0.19176</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0014 0.0012 0.0594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.8994 -124.0982 -124.2551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7085 0.0006 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8515 -0.3473 -0.5042 -8.7085 0.0006 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0182 -0.0047 -0.0648 0.0170 0.0017 -2.7550 0.0059 -0.0018 -0.7154 -0.6231</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10631.0220 -696.2721 -396.7340 491.3352 0.0020 142.7046 -0.0004 0.0056 0.0018 -1775.2560 -1723.8525 -199.8942 0.0019 -0.0003 15.9569</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.441439"
                                 y3="0.979009"
                                 z3="-0.0363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.441508"
                                 y3="-0.978988"
                                 z3="-0.03623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.204242"
                                 y3="-0.652288"
                                 z3="0.012418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.204302"
                                 y3="0.652292"
                                 z3="0.012383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.235542"
                                 y3="-1.447397"
                                 z3="1.44121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.210639"
                                 y3="-1.465686"
                                 z3="-1.406486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.235609"
                                 y3="1.44742"
                                 z3="1.441167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.210688"
                                 y3="1.465673"
                                 z3="-1.406533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.587585"
                                 y3="0.473689"
                                 z3="0.017859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.587645"
                                 y3="-0.473689"
                                 z3="0.017853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.714733"
                                 y3="0.60471"
                                 z3="-0.008911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.714799"
                                 y3="-0.604703"
                                 z3="-0.008936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.985879"
                                 y3="-0.226178"
                                 z3="-0.011205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.985941"
                                 y3="0.22619"
                                 z3="-0.011177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.667079"
                                 y3="1.074461"
                                 z3="0.937471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.662698"
                                 y3="1.077666"
                                 z3="-0.90012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.662746"
                                 y3="-1.07767"
                                 z3="-0.900125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.667155"
                                 y3="-1.074456"
                                 z3="0.937466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.584381"
                                 y3="1.207942"
                                 z3="0.902585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.571103"
                                 y3="1.192453"
                                 z3="-0.928497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.584426"
                                 y3="-1.207954"
                                 z3="0.902545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.571192"
                                 y3="-1.192426"
                                 z3="-0.928538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.100504"
                                 y3="-0.826991"
                                 z3="0.901796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.084859"
                                 y3="-0.845734"
                                 z3="-0.913482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.100525"
                                 y3="0.826997"
                                 z3="0.901833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.084948"
                                 y3="0.845756"
                                 z3="-0.913444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 13.030889 0.000000 4.540632 8.652057 0.000000 8.652049 4.540633 4.597520 0.000000 5.075436 8.814388 1.635428 5.114925 0.000000 5.074802 8.773490 1.635527 5.098110 2.847864 0.000000 8.814391 5.075406 5.114917 1.635431 5.326459 6.030293 0.000000 8.773465 5.074833 5.098116 1.635528 6.030305 5.304809 2.847868 0.000000 5.875873 7.177837 1.970135 2.797600 2.903836 2.902454 3.308230 3.292910 0.000000 7.177833 5.875880 2.797599 1.970138 3.308238 3.292900 2.903837 2.902459 1.509534 0.000000 2.752413 10.279012 1.965218 5.919265 2.915819 2.915829 6.182189 6.148595 3.130006 4.435552 0.000000 10.279011 2.752412 5.919271 1.965221 6.182202 6.148598 2.915821 2.915834 4.435557 3.130012 7.527326 0.000000 1.889910 11.452185 2.814184 7.243685 3.341443 3.344421 7.553821 7.523289 4.453723 5.579093 1.518616 8.708909 0.000000 11.452178 1.889909 7.243688 2.814184 7.553816 7.523303 3.341411 3.344453 5.579094 4.453726 8.708904 1.518614 9.982076 0.000000 5.856669 7.463026 2.490031 3.046120 3.012242 3.785375 2.969580 3.732150 1.101332 2.194721 3.225601 4.787080 4.609087 5.794491 0.000000 5.843780 7.446199 2.490346 3.038634 3.785711 3.020127 3.744133 2.943357 1.101416 2.193795 3.214476 4.773579 4.602181 5.781207 1.837599 0.000000 7.446178 5.843812 3.038636 2.490348 3.744145 2.943348 3.785714 3.020127 2.193796 1.101416 4.773572 3.214490 5.781192 4.602205 3.126797 2.530272 0.000000 7.463046 5.856650 3.046122 2.490032 2.969595 3.732140 3.012246 3.785377 2.194722 1.101331 4.787084 3.225598 5.794510 4.609069 2.529432 3.126797 1.837599 0.000000 3.016074 10.304488 2.481458 5.883031 3.026600 3.790417 5.849760 6.243498 3.209774 4.584368 1.100775 7.575921 2.203613 8.674630 2.920562 3.435541 5.148968 4.825569 0.000000 3.013371 10.284147 2.481270 5.876422 3.790520 3.024076 6.276800 5.807949 3.211478 4.578951 1.100777 7.560406 2.203527 8.660146 3.453855 2.910807 4.804138 5.155921 1.831196 0.000000 10.304476 3.016064 5.883007 2.481461 5.849746 6.243463 3.026621 3.790420 4.584351 3.209755 7.575898 1.100776 8.674616 2.203611 4.825551 5.148954 3.435522 2.920533 7.564942 7.766355 0.000000 10.284163 3.013384 5.876461 2.481271 6.276853 5.807984 3.790524 3.024061 4.578978 3.211510 7.560432 1.100777 8.660174 2.203528 5.155940 4.804160 2.910848 3.453885 7.766402 7.529942 1.831197 0.000000 2.437164 11.581064 3.034773 7.505966 2.980583 3.753321 7.699508 8.002388 4.779074 5.767254 2.190780 8.865011 1.098947 10.182292 4.824111 5.154487 6.043576 5.773075 2.537634 3.125251 8.693282 8.870287 0.000000 2.437098 11.560470 3.031941 7.498878 3.745020 2.981365 8.024474 7.668814 4.778467 5.760478 2.190726 8.849310 1.098977 10.167801 5.160422 4.822359 5.752298 6.046816 3.125239 2.538876 8.864856 8.663005 1.815442 0.000000 11.581025 2.437166 7.505929 3.034758 7.699460 8.002366 2.980529 3.753348 5.767221 4.779048 8.864968 2.190777 10.182258 1.098947 5.773021 6.043560 5.154483 4.824061 8.693257 8.870220 2.537633 3.125250 10.334248 10.480241 0.000000 11.560482 2.437098 7.498910 3.031948 8.024495 7.668862 3.744987 2.981410 5.760503 4.778492 8.849332 2.190725 10.167824 1.098977 6.046818 5.752339 4.822408 5.160424 8.864897 8.663004 3.125237 2.538872 10.480296 10.309516 1.815441 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2914703 0.1059478 0.1035294</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= 174 174 174 174 174 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="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= 7750 NPrTT= 36372 LenC2= 6075 LenP2D= 18151.</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= 196 RedAO= T EigKep= 4.96D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 173 173 173 173 173 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">-2250.76873955909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2250.66445119447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104288364618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.36492964126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.700478446794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.46087172451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095942083241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53515966561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074287941100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633282452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001173158912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53648856493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155740413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53651854693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029982003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53652416014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005613209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633331728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000190842859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633340981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633348235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633366515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633368311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633368377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633368386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.53633368382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-2251.53633368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.247715730124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.183546927089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.257293686166e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</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=  19306 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">5.35999318e-04 4.62844777e-04 2.33715722e-02</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 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024638513 0.025932577 0.000794780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024677155 -0.025949611 0.000794068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553006 0.107471068 0.001727922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595761 -0.107741502 0.001674698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498980 -0.096597557 0.159171059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534489 -0.091975925 -0.162154644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003477217 0.096715465 0.159351339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507560 0.092046908 -0.162288931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046318703 0.045666893 0.001048517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046286638 -0.045624143 0.001073452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033733668 0.044040539 0.000453794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033633219 -0.043950755 0.000462474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019929734 -0.031794142 -0.001044392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019892289 0.031839183 -0.000997571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148040 0.003032040 0.005520583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170718 0.003254546 -0.005696441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164110 -0.003272372 -0.005722337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149489 -0.003024136 0.005515990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000160990 0.003244324 0.004497070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048783 0.003502020 -0.004332293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000166339 -0.003273404 0.004521035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055732 -0.003535894 -0.004362008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477107 -0.002212267 0.004406216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373225 -0.001769286 -0.004389117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484445 0.002194799 0.004364053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374110 0.001780632 -0.004389316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.162288931</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.048380552</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">-2251.68857275328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68858599515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013241861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68853490226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051092890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860008058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065178326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860209424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002013660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860211797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860214880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860214905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860214911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860214913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-2251.68860215</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.244569109664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.006218864970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171634308793e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.716834 -100.716834 -88.308870 -88.308868 -18.783713 -18.783712 -18.783697 -18.783696 -9.992608 -9.992607 -9.989591 -9.989475 -9.988312 -9.988311 -9.195229 -9.195228 -7.901545 -7.901525 -7.021423 -7.021423 -7.007366 -7.007366 -7.006812 -7.006812 -5.921328 -5.921326 -5.919353 -5.919348 -5.918734 -5.918732 -0.987040 -0.985489 -0.895271 -0.895128 -0.810156 -0.810142 -0.786677 -0.742320 -0.735372 -0.683493 -0.638582 -0.605619 -0.584418 -0.579832 -0.500814 -0.492802 -0.482800 -0.479146 -0.465841 -0.455168 -0.443574 -0.424838 -0.416324 -0.415680 -0.410947 -0.405068 -0.386599 -0.385721 -0.383606 -0.381366 -0.381122 -0.287308 -0.287088 -0.278970 -0.278838 -0.273645 -0.264039 -0.262186 -0.259326 -0.255177 -0.255046 -0.254654 -0.250278 -0.129913 -0.099087 -0.075704 -0.075617 -0.056441 -0.046707 -0.019983 -0.015519 -0.004934 0.005680 0.021104 0.046221 0.069578 0.072793 0.082659 0.098112 0.099166 0.111178 0.121260 0.136089 0.149619 0.165824 0.170517 0.180503 0.183045 0.185555 0.225531 0.229967 0.242964 0.243048 0.244702 0.250536 0.262044 0.262501 0.266468 0.270174 0.276147 0.299380 0.317353 0.349303 0.368901 0.406429 0.421074 0.465663 0.514927 0.537386 0.545672 0.553055 0.562701 0.594436 0.604883 0.615334 0.640060 0.671114 0.671358 0.679944 0.681119 0.684408 0.704472 0.707216 0.725221 0.729702 0.731111 0.745241 0.765543 0.790780 0.799656 0.810592 0.817387 0.837408 0.839778 0.871922 0.872546 0.899268 0.905085 0.972273 0.976063 0.979181 0.994451 1.009864 1.014316 1.038051 1.076936 1.111951 1.125103 1.147371 1.174093 1.232592 1.311390 1.330409 1.336914 1.439276 1.453204 5.056877 5.086429 5.093570 5.114115 5.186245 5.199667 5.875096 5.875364 5.878162 5.878318 5.893828 5.895384 7.233210 7.329258 8.632803 8.637610 22.415061 22.440843 22.471850 22.557825 22.558902 22.574984 41.376338 41.398363 41.407519 41.415197 191.454043 191.570156 217.501504 217.507661</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">137.017146 137.017147 121.097896 121.098075 29.119636 29.119664 29.119628 29.119752 15.957767 15.957883 15.955824 15.954226 15.955225 15.955268 21.398662 21.398660 18.404824 18.404770 20.479594 20.479595 20.497785 20.497785 20.498545 20.498545 17.467408 17.467514 17.473046 17.473215 17.474218 17.474286 2.571325 2.600151 2.848917 2.851996 2.134838 2.133108 1.660082 2.371335 2.265807 2.206942 2.506774 1.698972 2.019416 2.040037 1.549840 1.067420 1.027796 0.959687 1.820685 1.740111 1.926888 1.999509 1.284506 1.557129 2.230274 1.746884 1.139631 2.046189 1.459348 1.683874 2.105553 2.271390 2.287919 2.303139 2.306777 2.159533 2.254597 2.260034 2.295659 2.345905 2.353559 2.233491 2.123938 2.892819 3.069476 2.704982 2.870780 2.876686 2.319793 2.540324 2.672171 2.871585 2.803690 1.142750 1.153044 1.037570 1.025447 1.051361 1.253686 1.235378 1.247611 1.245125 1.287769 1.310046 1.371709 1.467968 1.199666 1.667011 1.649461 1.588787 1.552008 1.172177 1.201488 1.548872 1.362696 1.601745 1.507253 1.811087 1.442076 1.374838 2.082174 1.460804 2.542515 2.770209 2.204124 2.403166 2.664550 2.714822 2.757499 2.601964 2.958735 2.823079 2.998388 2.539676 2.635452 2.972902 3.122975 3.119176 2.922065 3.138346 2.788301 2.769853 2.747281 2.826905 2.709667 2.762825 2.520212 2.649738 2.831231 2.966382 2.544964 2.669372 3.089449 3.129076 3.128838 3.069543 3.160712 3.008956 3.177692 2.850717 2.787106 2.656663 3.544223 3.115896 2.540496 2.532829 2.760985 2.769800 2.709750 2.842293 2.760404 4.803063 4.852588 3.055931 4.821041 4.899208 13.861668 13.880990 13.873673 13.876074 13.812786 13.819676 16.517660 16.517600 16.525013 16.525784 16.565264 16.563902 29.669440 29.742699 34.746186 34.749021 57.410375 57.408307 57.407980 57.380630 57.381343 57.383830 105.860140 105.857508 105.856823 105.855448 495.216611 495.344573 561.706624 561.713524</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.244569109664D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1333.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T06:12:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 S O O O O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.022389 0.022419 1.146869 1.146891 -0.599441 -0.599287 -0.599425 -0.599284 -0.582716 -0.582707 -0.514573 -0.514515 -0.611813 -0.611851 0.294254 0.294316 0.294328 0.294247 0.275266 0.275309 0.275258 0.275313 0.299690 0.299705 0.299656 0.299703</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.78371 -18.78370 -18.78370 -9.99261 -9.99261 -9.98959 -9.98947 -9.98831 -9.98831 -9.19523 -9.19523 -7.90154 -7.90152 -7.02142 -7.02142 -7.00737 -7.00737 -7.00681 -7.00681 -5.92133 -5.92133 -5.91935 -5.91935 -5.91873 -5.91873 -0.98704 -0.98549 -0.89527 -0.89513 -0.81016 -0.81014 -0.78668 -0.74232 -0.73537 -0.68349 -0.63858 -0.60562 -0.58442 -0.57983 -0.50081 -0.49280 -0.48280 -0.47915 -0.46584 -0.45517 -0.44357 -0.42484 -0.41632 -0.41568 -0.41095 -0.40507 -0.38660 -0.38572 -0.38361 -0.38137 -0.38112 -0.28731 -0.28709 -0.27897 -0.27884 -0.27364 -0.26404 -0.26219 -0.25933 -0.25518 -0.25505 -0.25465 -0.25028</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.12991 -0.09909 -0.07570 -0.07562 -0.05644 -0.04671 -0.01998 -0.01552 -0.00493 0.00568 0.02110 0.04622 0.06958 0.07279 0.08266 0.09811 0.09917 0.11118 0.12126 0.13609 0.14962 0.16582 0.17052 0.18050 0.18305 0.18556 0.22553 0.22997 0.24296 0.24305 0.24470 0.25054 0.26204 0.26250 0.26647 0.27017 0.27615 0.29938 0.31735 0.34930 0.36890 0.40643 0.42107 0.46566 0.51493 0.53739 0.54567 0.55306 0.56270 0.59444 0.60488 0.61533 0.64006 0.67111 0.67136 0.67994 0.68112 0.68441 0.70447 0.70722 0.72522 0.72970 0.73111 0.74524 0.76554 0.79078 0.79966 0.81059 0.81739 0.83741 0.83978 0.87192 0.87255 0.89927 0.90509 0.97227 0.97606 0.97918 0.99445 1.00986 1.01432 1.03805 1.07694 1.11195 1.12510 1.14737 1.17409 1.23259 1.31139 1.33041 1.33691 1.43928 1.45320 5.05688 5.08643 5.09357 5.11412 5.18624 5.19967 5.87510 5.87536 5.87816 5.87832 5.89383 5.89538 7.23321 7.32926 8.63280 8.63761 22.41506 22.44084 22.47185 22.55782 22.55890 22.57498 41.37634 41.39836 41.40752 41.41520 191.45404 191.57016 217.50150 217.50766</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|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="196">0.74385 1.22401 0.97425 1.01206 1.08773 0.92619 1.78952 1.79397 1.80345 0.22884 0.22829 0.22761 0.74919 0.80852 0.92861 0.72868 0.79533 0.97626 0.74385 1.22401 0.97425 1.01206 1.08773 0.92619 1.78952 1.79397 1.80345 0.22884 0.22829 0.22761 0.74919 0.80852 0.92861 0.72867 0.79533 0.97626 0.74106 1.22734 0.97790 1.00574 1.14135 0.60444 1.79751 1.79717 1.79618 0.21053 0.20953 0.20787 0.69098 0.69701 0.70332 0.57662 0.45447 0.23756 0.74106 1.22734 0.97790 1.00574 1.14135 0.60444 1.79751 1.79717 1.79618 0.21053 0.20953 0.20787 0.69098 0.69701 0.70332 0.57662 0.45447 0.23757 1.13288 0.85892 0.97752 1.02802 1.23407 1.13816 0.88160 0.52256 0.45821 0.32489 1.13288 0.85892 0.97745 1.02811 1.23408 1.13390 0.88593 0.52278 0.45592 0.32743 1.13288 0.85892 0.97752 1.02802 1.23407 1.13816 0.88160 0.52256 0.45821 0.32489 1.13288 0.85892 0.97745 1.02811 1.23408 1.13390 0.88593 0.52278 0.45593 0.32743 1.17436 0.81409 0.72497 0.75621 0.77197 0.87144 0.98743 0.06135 0.11560 0.24541 1.17436 0.81409 0.72497 0.75621 0.77197 0.87144 0.98743 0.06135 0.11560 0.24541 1.17443 0.81408 0.73506 0.72145 0.78440 0.85087 0.97851 0.05871 0.13125 0.23280 1.17443 0.81408 0.73506 0.72145 0.78440 0.85087 0.97851 0.05871 0.13125 0.23280 1.17440 0.81417 0.72934 0.78217 0.74677 0.84813 1.00779 0.04952 0.12472 0.26552 1.17440 0.81417 0.72934 0.78217 0.74677 0.84813 1.00779 0.04952 0.12472 0.26552 0.50041 0.20196 0.50030 0.20230 0.50030 0.20230 0.50041 0.20196 0.50289 0.21373 0.50286 0.21359 0.50289 0.21373 0.50286 0.21359 0.50507 0.19383 0.50506 0.19390 0.50507 0.19383 0.50506 0.19390</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 S O O O O C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.026348 -0.026348 0.923427 0.923424 -0.556837 -0.557416 -0.556837 -0.557415 -0.522823 -0.522823 -0.481554 -0.481553 -0.542535 -0.542535 0.297624 0.297395 0.297396 0.297623 0.283378 0.283551 0.283377 0.283552 0.301097 0.301042 0.301098 0.301041</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">2.52857939e-06 -4.94763165e-06 -9.28315600e-03</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">0.0000 0.0000 -0.0236</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0236</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.1976 -124.5396 -125.2983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.1967 -0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1857 0.4722 -0.2865 -10.1967 -0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0121 -0.0017 -0.1500 -0.0037 -0.0016 1.0541 -0.0039 -0.0006 0.2975 -0.7199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12063.4525 -750.2111 -461.7690 531.6266 -0.0242 132.8249 0.0039 -0.0097 0.0062 -1970.6483 -1926.4415 -218.6285 0.0029 -0.0040 9.8552</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">-2251.6886021</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.027E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.332E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.1380938,0.3511042,-0.2130104,-7.5810043,-0.0001227,0.00015</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12Cl2O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000025 -0.0000049 -0.0092832</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="-6.44143921"
                        y3="0.97900944"
                        z3="-0.03630043">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000217730 -0.000157618 0.000005777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000217699 0.000157626 0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000324574 -0.000100502 0.000024396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000324470 0.000101009 0.000024960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006415 -0.000082203 -0.000033497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000250 -0.000094002 0.000012551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006455 0.000081579 -0.000034767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000222 0.000093556 0.000013311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000506631 -0.000045426 0.000014191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000506139 0.000045603 0.000014092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000097257 -0.000106049 -0.000010447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000097950 0.000105832 -0.000010412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000303333 0.000314771 -0.000005398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000303242 -0.000314264 -0.000005345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000058883 0.000010894 -0.000017764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000039649 0.000037114 0.000010416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000039627 -0.000037063 0.000010437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000058805 -0.000010876 -0.000017726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001545 0.000024953 -0.000004590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010348 0.000014210 0.000000870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001472 -0.000024969 -0.000004678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010392 -0.000014193 0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000065832 -0.000022520 -0.000010533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000056845 -0.000010936 0.000014015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000065511 0.000022522 -0.000010454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000056596 0.000010952 0.000013912</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.44150799"
                        y3="-0.9789875"
                        z3="-0.03623036"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.20424214"
                        y3="-0.65228774"
                        z3="0.01241832"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.20430208"
                        y3="0.65229198"
                        z3="0.01238315"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.23554235"
                        y3="-1.44739739"
                        z3="1.44120963"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.21063902"
                        y3="-1.46568602"
                        z3="-1.40648641"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.23560894"
                        y3="1.44741997"
                        z3="1.44116737"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.21068782"
                        y3="1.46567329"
                        z3="-1.40653271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58758539"
                        y3="0.4736894"
                        z3="0.01785947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58764499"
                        y3="-0.47368911"
                        z3="0.01785262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71473322"
                        y3="0.60471041"
                        z3="-0.0089114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.71479926"
                        y3="-0.60470314"
                        z3="-0.00893593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.9858794"
                        y3="-0.22617792"
                        z3="-0.01120493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98594074"
                        y3="0.22619049"
                        z3="-0.01117683"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.66707916"
                        y3="1.07446147"
                        z3="0.93747071"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.66269847"
                        y3="1.07766587"
                        z3="-0.90012015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.66274586"
                        y3="-1.07766975"
                        z3="-0.90012528"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.66715483"
                        y3="-1.07445632"
                        z3="0.93746558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.58438052"
                        y3="1.20794209"
                        z3="0.90258522"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57110288"
                        y3="1.19245296"
                        z3="-0.92849749"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58442625"
                        y3="-1.20795412"
                        z3="0.9025452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57119243"
                        y3="-1.19242604"
                        z3="-0.92853823"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.10050396"
                        y3="-0.82699109"
                        z3="0.90179567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.08485902"
                        y3="-0.84573397"
                        z3="-0.91348201"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.10052544"
                        y3="0.82699661"
                        z3="0.90183334"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.08494812"
                        y3="0.84575614"
                        z3="-0.9134441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12Cl2O4S2)]</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="-6.44144"
                        y3="0.97901"
                        z3="-0.0363"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.44151"
                        y3="-0.97899"
                        z3="-0.03623"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.20424"
                        y3="-0.65229"
                        z3="0.01242"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.2043"
                        y3="0.65229"
                        z3="0.01238"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.23554"
                        y3="-1.4474"
                        z3="1.44121"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.21064"
                        y3="-1.46569"
                        z3="-1.40649"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.23561"
                        y3="1.44742"
                        z3="1.44117"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.21069"
                        y3="1.46567"
                        z3="-1.40653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58759"
                        y3="0.47369"
                        z3="0.01786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58765"
                        y3="-0.47369"
                        z3="0.01785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71473"
                        y3="0.60471"
                        z3="-0.00891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7148"
                        y3="-0.6047"
                        z3="-0.00894"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.98588"
                        y3="-0.22618"
                        z3="-0.01121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98594"
                        y3="0.22619"
                        z3="-0.01118"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.66708"
                        y3="1.07446"
                        z3="0.93747"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6627"
                        y3="1.07767"
                        z3="-0.90012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.66275"
                        y3="-1.07767"
                        z3="-0.90013"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.66716"
                        y3="-1.07446"
                        z3="0.93747"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.58438"
                        y3="1.20794"
                        z3="0.90259"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5711"
                        y3="1.19245"
                        z3="-0.9285"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58443"
                        y3="-1.20795"
                        z3="0.90255"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57119"
                        y3="-1.19243"
                        z3="-0.92854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1005"
                        y3="-0.82699"
                        z3="0.9018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.08486"
                        y3="-0.84573"
                        z3="-0.91348"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.10053"
                        y3="0.8270"
                        z3="0.90183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.08495"
                        y3="0.84576"
                        z3="-0.91344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.09779999999995</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/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-25561.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=000019847-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">000019847</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 32 16 16 16 16 12 12 12 12 12 12 1 1 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</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 1 1 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">0.000508 0.000133 0.046175 0.018440</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">-1.040931e-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">1338.3269047732</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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="-6.441439"
                                 y3="0.979009"
                                 z3="-0.0363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.441508"
                                 y3="-0.978988"
                                 z3="-0.03623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.204242"
                                 y3="-0.652288"
                                 z3="0.012418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.204302"
                                 y3="0.652292"
                                 z3="0.012383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.235542"
                                 y3="-1.447397"
                                 z3="1.44121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.210639"
                                 y3="-1.465686"
                                 z3="-1.406486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.235609"
                                 y3="1.44742"
                                 z3="1.441167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.210688"
                                 y3="1.465673"
                                 z3="-1.406533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.587585"
                                 y3="0.473689"
                                 z3="0.017859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.587645"
                                 y3="-0.473689"
                                 z3="0.017853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.714733"
                                 y3="0.60471"
                                 z3="-0.008911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.714799"
                                 y3="-0.604703"
                                 z3="-0.008936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.985879"
                                 y3="-0.226178"
                                 z3="-0.011205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.985941"
                                 y3="0.22619"
                                 z3="-0.011177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.667079"
                                 y3="1.074461"
                                 z3="0.937471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.662698"
                                 y3="1.077666"
                                 z3="-0.90012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.662746"
                                 y3="-1.07767"
                                 z3="-0.900125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.667155"
                                 y3="-1.074456"
                                 z3="0.937466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.584381"
                                 y3="1.207942"
                                 z3="0.902585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.571103"
                                 y3="1.192453"
                                 z3="-0.928497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.584426"
                                 y3="-1.207954"
                                 z3="0.902545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.571192"
                                 y3="-1.192426"
                                 z3="-0.928538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.100504"
                                 y3="-0.826991"
                                 z3="0.901796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.084859"
                                 y3="-0.845734"
                                 z3="-0.913482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.100525"
                                 y3="0.826997"
                                 z3="0.901833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.084948"
                                 y3="0.845756"
                                 z3="-0.913444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 13.030889 0.000000 4.540632 8.652057 0.000000 8.652049 4.540633 4.597520 0.000000 5.075436 8.814388 1.635428 5.114925 0.000000 5.074802 8.773490 1.635526 5.098110 2.847864 0.000000 8.814390 5.075406 5.114917 1.635430 5.326458 6.030293 0.000000 8.773465 5.074834 5.098116 1.635528 6.030305 5.304809 2.847868 0.000000 5.875873 7.177837 1.970135 2.797599 2.903836 2.902454 3.308229 3.292910 0.000000 7.177833 5.875880 2.797599 1.970138 3.308238 3.292900 2.903837 2.902459 1.509533 0.000000 2.752413 10.279011 1.965218 5.919265 2.915819 2.915828 6.182189 6.148595 3.130006 4.435552 0.000000 10.279011 2.752413 5.919271 1.965221 6.182201 6.148598 2.915821 2.915833 4.435556 3.130012 7.527325 0.000000 1.889910 11.452184 2.814184 7.243685 3.341443 3.344420 7.553820 7.523289 4.453723 5.579093 1.518615 8.708908 0.000000 11.452178 1.889909 7.243688 2.814184 7.553816 7.523303 3.341412 3.344453 5.579094 4.453727 8.708904 1.518615 9.982075 0.000000 5.856669 7.463026 2.490031 3.046119 3.012241 3.785374 2.969580 3.732150 1.101332 2.194720 3.225601 4.787080 4.609087 5.794492 0.000000 5.843780 7.446199 2.490346 3.038634 3.785711 3.020127 3.744132 2.943357 1.101415 2.193795 3.214476 4.773579 4.602181 5.781207 1.837599 0.000000 7.446178 5.843812 3.038635 2.490348 3.744145 2.943348 3.785713 3.020127 2.193795 1.101416 4.773572 3.214490 5.781192 4.602205 3.126797 2.530272 0.000000 7.463045 5.856650 3.046122 2.490032 2.969595 3.732140 3.012245 3.785377 2.194721 1.101331 4.787084 3.225597 5.794510 4.609069 2.529432 3.126797 1.837599 0.000000 3.016073 10.304489 2.481459 5.883031 3.026600 3.790417 5.849761 6.243499 3.209775 4.584368 1.100775 7.575921 2.203613 8.674631 2.920562 3.435542 5.148968 4.825569 0.000000 3.013371 10.284147 2.481270 5.876422 3.790520 3.024077 6.276800 5.807949 3.211478 4.578951 1.100777 7.560405 2.203527 8.660147 3.453855 2.910808 4.804138 5.155921 1.831196 0.000000 10.304475 3.016064 5.883007 2.481460 5.849745 6.243463 3.026621 3.790419 4.584350 3.209754 7.575898 1.100775 8.674615 2.203611 4.825550 5.148954 3.435521 2.920533 7.564942 7.766355 0.000000 10.284162 3.013384 5.876460 2.481271 6.276852 5.807984 3.790524 3.024060 4.578977 3.211509 7.560431 1.100777 8.660173 2.203528 5.155939 4.804160 2.910848 3.453885 7.766402 7.529942 1.831197 0.000000 2.437164 11.581064 3.034773 7.505966 2.980584 3.753321 7.699508 8.002388 4.779074 5.767254 2.190780 8.865011 1.098948 10.182293 4.824111 5.154488 6.043576 5.773076 2.537633 3.125251 8.693281 8.870286 0.000000 2.437098 11.560470 3.031941 7.498878 3.745021 2.981364 8.024474 7.668814 4.778467 5.760478 2.190726 8.849310 1.098977 10.167802 5.160422 4.822360 5.752298 6.046816 3.125239 2.538876 8.864855 8.663004 1.815442 0.000000 11.581025 2.437166 7.505929 3.034757 7.699459 8.002365 2.980528 3.753348 5.767220 4.779047 8.864967 2.190776 10.182257 1.098948 5.773020 6.043559 5.154483 4.824061 8.693257 8.870220 2.537633 3.125250 10.334247 10.480241 0.000000 11.560482 2.437099 7.498910 3.031947 8.024495 7.668862 3.744987 2.981410 5.760503 4.778492 8.849332 2.190725 10.167823 1.098977 6.046818 5.752338 4.822408 5.160424 8.864897 8.663004 3.125237 2.538872 10.480296 10.309516 1.815441 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12Cl2O4S2</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="6.474095"
                                 y3="-0.732856"
                                 z3="-0.034184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.474101"
                                 y3="0.732844"
                                 z3="-0.034114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.177818"
                                 y3="0.735808"
                                 z3="0.014534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.177816"
                                 y3="-0.735802"
                                 z3="0.014499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.1788"
                                 y3="1.531532"
                                 z3="1.443326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.153218"
                                 y3="1.548859"
                                 z3="-1.40437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.178804"
                                 y3="-1.531546"
                                 z3="1.443283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.153206"
                                 y3="-1.548836"
                                 z3="-1.404417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.605238"
                                 y3="-0.450951"
                                 z3="0.019975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.605236"
                                 y3="0.45096"
                                 z3="0.019969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.735108"
                                 y3="-0.462724"
                                 z3="-0.006795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.735111"
                                 y3="0.462726"
                                 z3="-0.00682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.973671"
                                 y3="0.415995"
                                 z3="-0.009089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.973671"
                                 y3="-0.415998"
                                 z3="-0.009061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.707565"
                                 y3="-1.048258"
                                 z3="0.939587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.70331"
                                 y3="-1.051627"
                                 z3="-0.898004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.703296"
                                 y3="1.051641"
                                 z3="-0.898009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.707579"
                                 y3="1.048261"
                                 z3="0.939582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.627835"
                                 y3="-1.070485"
                                 z3="0.904701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.613976"
                                 y3="-1.055513"
                                 z3="-0.926381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.627818"
                                 y3="1.070506"
                                 z3="0.904661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.614002"
                                 y3="1.055494"
                                 z3="-0.926422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.065321"
                                 y3="1.020739"
                                 z3="0.903912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.048973"
                                 y3="1.038872"
                                 z3="-0.911366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.065279"
                                 y3="-1.020734"
                                 z3="0.903949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.048999"
                                 y3="-1.038886"
                                 z3="-0.911328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 Cl 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.09779999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2914705 0.1059478 0.1035294</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= 7750 NPrTT= 36372 LenC2= 6075 LenP2D= 18151.</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= 196 RedAO= T EigKep= 4.96D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 173 173 173 173 173 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">-2250.83065970718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2249.84661719446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.984042512714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.14397565152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.297358457051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.40731442961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263338778095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.67973577558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272421345971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.67638191519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003353860390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.67145860733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004923307863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68851010345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017051496118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68872326844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213164990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68873388424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010615805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860177976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132104481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860179952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860116357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000635955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860199802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000834449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860202380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860202838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860202856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860202864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2251.68860202867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-2251.68860203</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">2.244569227388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.006219277088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171634542899e+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=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   402653184 MDV=   216146192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146192 LenY=   216107335</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=  19306 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= 402652724 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=190201033.</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= 19306 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= 1.11D-14 1.23D-09 XBig12= 4.98D+02 1.64D+01.</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= 1.11D-14 1.23D-09 XBig12= 3.45D+02 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.11D-14 1.23D-09 XBig12= 1.53D+00 3.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.11D-14 1.23D-09 XBig12= 1.03D-03 5.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.11D-14 1.23D-09 XBig12= 3.10D-07 6.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.11D-14 1.23D-09 XBig12= 2.85D-11 6.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.23D-09 XBig12= 5.36D-15 9.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 388 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 170.77 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">271.117 -12.963 124.114 -0.001 0.000 117.080</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">394.481 -29.906 280.456 -0.001 0.001 332.873</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">PT1024.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T06:17:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71683 -100.71683 -88.30887 -88.30887 -18.78371 -18.78371 -18.78369 -18.78369 -9.99261 -9.99261 -9.98959 -9.98947 -9.98831 -9.98831 -9.19523 -9.19522 -7.90154 -7.90152 -7.02142 -7.02142 -7.00736 -7.00736 -7.00681 -7.00681 -5.92133 -5.92132 -5.91935 -5.91935 -5.91873 -5.91873 -0.98704 -0.98549 -0.89527 -0.89513 -0.81016 -0.81014 -0.78668 -0.74232 -0.73537 -0.68349 -0.63858 -0.60562 -0.58442 -0.57983 -0.50081 -0.49280 -0.48280 -0.47915 -0.46584 -0.45517 -0.44357 -0.42484 -0.41632 -0.41568 -0.41095 -0.40507 -0.38660 -0.38572 -0.38361 -0.38137 -0.38112 -0.28731 -0.28709 -0.27897 -0.27884 -0.27364 -0.26404 -0.26219 -0.25932 -0.25518 -0.25504 -0.25465 -0.25028</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.12991 -0.09909 -0.07571 -0.07562 -0.05644 -0.04671 -0.01998 -0.01552 -0.00493 0.00568 0.02110 0.04622 0.06958 0.07279 0.08266 0.09811 0.09917 0.11118 0.12126 0.13609 0.14962 0.16582 0.17052 0.18050 0.18305 0.18555 0.22554 0.22997 0.24297 0.24305 0.24471 0.25054 0.26205 0.26251 0.26648 0.27017 0.27615 0.29938 0.31735 0.34930 0.36890 0.40642 0.42108 0.46566 0.51493 0.53739 0.54567 0.55305 0.56270 0.59444 0.60488 0.61533 0.64006 0.67111 0.67135 0.67994 0.68112 0.68441 0.70446 0.70721 0.72522 0.72970 0.73111 0.74524 0.76555 0.79078 0.79966 0.81059 0.81738 0.83741 0.83977 0.87192 0.87255 0.89927 0.90509 0.97228 0.97606 0.97918 0.99445 1.00986 1.01432 1.03805 1.07694 1.11195 1.12510 1.14737 1.17410 1.23260 1.31139 1.33041 1.33692 1.43928 1.45321 5.05688 5.08643 5.09357 5.11411 5.18624 5.19966 5.87507 5.87534 5.87814 5.87830 5.89384 5.89540 7.23321 7.32926 8.63281 8.63762 22.41506 22.44084 22.47185 22.55782 22.55890 22.57499 41.37634 41.39836 41.40752 41.41520 191.45404 191.57016 217.50151 217.50767</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 S O O O O C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.026353 -0.026352 0.923433 0.923430 -0.556837 -0.557419 -0.556838 -0.557417 -0.522806 -0.522805 -0.481547 -0.481547 -0.542535 -0.542535 0.297621 0.297394 0.297395 0.297621 0.283371 0.283543 0.283369 0.283545 0.301095 0.301040 0.301096 0.301039</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl S S O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.026353 -0.026352 0.923433 0.923430 -0.556837 -0.557419 -0.556838 -0.557417 0.072210 0.072210 0.085367 0.085367 0.059599 0.059600</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">-2.31356909e-06 5.90259211e-06 -9.28948183e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71117192e+02 -1.29626239e+01 1.24114085e+02 -6.37235610e-04 3.67929693e-04 1.17080465e+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">-34.0558 -29.3728 -5.6640 0.0013 0.0025 0.0026 4.7848 5.0551 10.3417</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">-34.0046 -29.3722 5.0501 21.8128 26.8698 42.9093 54.0035 75.0838 75.3284 104.0687 131.4818 164.7461 195.4804 202.4221 217.7068 217.9124 244.4233 257.2637 267.4116 327.8462 334.4795 380.2969 458.4613 534.3433 539.8664 581.1717 604.0072 683.6910 684.4691 786.5068 786.9264 797.8908 800.5689 805.2784 865.0881 900.6515 922.5780 974.0965 1003.5530 1048.4072 1059.4694 1070.1609 1074.8933 1099.0024 1107.6117 1191.8880 1207.8981 1216.6959 1251.5961 1262.7557 1266.8219 1275.8483 1290.0827 1290.9098 1411.1576 1413.3527 1420.4604 1428.6110 1468.5045 1468.5306 3049.7643 3054.3128 3058.3210 3058.3910 3076.5263 3076.5380 3141.4763 3148.0870 3148.2814 3156.9093 3169.6715 3169.7250</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.7384 3.1508 12.0006 14.2059 3.5437 6.3633 14.8699 3.5694 3.5328 12.0332 6.8418 10.2222 9.8140 3.5807 4.3934 5.8636 3.4597 5.2050 3.9479 8.4324 10.9529 9.0402 10.8112 8.6318 6.0353 7.3615 6.2182 6.6565 6.8158 1.1936 1.1702 1.1847 18.0982 17.8205 2.4104 2.5301 1.3970 1.7578 2.0886 4.6185 4.5358 4.5534 1.0637 1.0892 1.1229 1.1647 1.1735 1.1646 1.1880 1.2127 1.1989 1.2008 1.1765 1.1759 1.1032 1.1079 1.1012 1.1159 1.0929 1.0930 1.0567 1.0526 1.0562 1.0559 1.0556 1.0557 1.1116 1.1118 1.1118 1.1129 1.1128 1.1128</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0019 0.0016 0.0002 0.0040 0.0015 0.0069 0.0256 0.0119 0.0118 0.0768 0.0697 0.1635 0.2210 0.0864 0.1227 0.1641 0.1218 0.2030 0.1663 0.5340 0.7220 0.7703 1.3388 1.4521 1.0364 1.4650 1.3366 1.8332 1.8814 0.4350 0.4270 0.4444 6.8341 6.8087 1.0628 1.2092 0.7006 0.9827 1.2394 2.9910 2.9997 3.0724 0.7241 0.7751 0.8117 0.9748 1.0088 1.0158 1.0965 1.1393 1.1336 1.1516 1.1536 1.1545 1.2943 1.3039 1.3092 1.3418 1.3886 1.3888 5.7907 5.7852 5.8206 5.8194 5.8869 5.8871 6.4635 6.4921 6.4928 6.5345 6.5869 6.5871</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0000 0.6063 0.0121 1.0143 0.0075 7.5778 0.0096 14.9095 0.0016 0.0003 68.3025 0.0001 8.3544 0.0352 0.0038 0.0013 0.0155 11.2785 1.0719 35.7141 0.0045 107.3082 0.0110 76.0114 0.0018 99.8447 0.0004 0.0041 19.8242 4.2379 0.0002 0.1371 131.3557 0.0032 0.0350 111.8383 0.0001 49.0115 0.0016 0.0051 73.8227 0.0019 3.8376 0.0013 23.6517 5.3393 0.0029 19.6589 0.0000 0.0012 1.4651 0.0039 12.6005 0.0027 11.3957 0.0000 29.4481 0.0001 19.8833 0.0029 0.0000 27.0851 0.0008 2.2472 9.2619 0.0178 0.0010 0.0043 0.0001 1.4574 0.0004 0.8958</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.01 -0.12 0.00 0.00 0.12 0.00 0.01 -0.12 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.08 -0.05 0.17 0.23 0.05 -0.17 0.23 0.05 -0.17 -0.23 -0.05 0.17 -0.23 -0.04 -0.15 -0.23 0.03 0.16 -0.23 -0.04 -0.15 0.23 0.03 0.16 0.23 -0.06 -0.13 0.18 0.07 0.13 0.18 -0.06 -0.13 -0.18 0.07 0.13 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.13 0.05 -0.02 0.13 -0.05 -0.02 0.13 -0.05 -0.02 -0.13 0.05 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.07 -0.03 -0.03 -0.10 0.03 0.03 -0.10 -0.03 -0.03 -0.10 0.03 0.03 -0.10 0.04 0.19 0.31 -0.04 -0.19 0.30 -0.04 -0.19 0.31 0.04 0.19 0.30 0.07 0.16 -0.19 -0.08 -0.16 -0.19 -0.07 -0.16 -0.19 0.08 0.16 -0.19 0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.00 -0.15 0.00 0.00 -0.15 -0.04 0.03 -0.17 0.04 -0.03 -0.17 0.04 -0.03 -0.17 -0.04 0.03 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 0.17 -0.01 0.00 -0.16 0.01 0.00 -0.16 -0.01 0.00 -0.16 0.01 0.00 -0.16 -0.11 -0.08 -0.13 0.11 0.08 -0.13 0.11 0.08 -0.13 -0.11 -0.08 -0.13 -0.13 -0.06 0.22 0.13 0.06 0.22 0.13 0.06 0.22 -0.13 -0.06 0.22 0.11 0.32 0.02 0.11 0.32 -0.02 -0.04 -0.16 -0.02 -0.04 -0.16 0.02 -0.10 -0.16 -0.02 -0.10 -0.15 -0.02 -0.10 -0.16 0.02 -0.10 -0.15 0.02 0.00 -0.22 -0.03 0.00 -0.22 0.03 0.07 -0.01 -0.03 0.07 -0.01 0.03 -0.03 0.14 0.01 -0.03 0.14 -0.01 0.04 -0.25 -0.04 0.00 -0.19 -0.05 0.00 -0.19 0.05 0.04 -0.25 0.04 0.13 -0.04 -0.04 0.15 0.00 -0.04 0.13 -0.04 0.04 0.15 0.00 0.04 -0.12 0.13 0.02 -0.09 0.16 0.02 -0.12 0.13 -0.02 -0.09 0.16 -0.02 0.00 -0.02 0.07 0.00 -0.02 -0.07 0.00 0.01 -0.10 0.00 0.01 0.10 -0.02 -0.06 -0.06 0.02 0.08 -0.06 -0.02 -0.06 0.06 0.02 0.08 0.06 0.00 0.01 -0.16 0.00 0.01 0.16 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 -0.01 0.05 0.00 -0.01 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               <property>
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                        z3="-1.406533"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.587585"
                        y3="0.473689"
                        z3="0.017859"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.587645"
                        y3="-0.473689"
                        z3="0.017853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.714733"
                        y3="0.60471"
                        z3="-0.008911"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.714799"
                        y3="-0.604703"
                        z3="-0.008936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.985879"
                        y3="-0.226178"
                        z3="-0.011205"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.985941"
                        y3="0.22619"
                        z3="-0.011177"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.667079"
                        y3="1.074461"
                        z3="0.937471"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.662698"
                        y3="1.077666"
                        z3="-0.90012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.662746"
                        y3="-1.07767"
                        z3="-0.900125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.667155"
                        y3="-1.074456"
                        z3="0.937466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.584381"
                        y3="1.207942"
                        z3="0.902585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.571103"
                        y3="1.192453"
                        z3="-0.928497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.584426"
                        y3="-1.207954"
                        z3="0.902545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.571192"
                        y3="-1.192426"
                        z3="-0.928538"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.100504"
                        y3="-0.826991"
                        z3="0.901796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.084859"
                        y3="-0.845734"
                        z3="-0.913482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.100525"
                        y3="0.826997"
                        z3="0.901833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.084948"
                        y3="0.845756"
                        z3="-0.913444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.09779999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12Cl2O4S2/c7-1-3-13(9,10)5-6-14(11,12)4-2-8/h1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.1,10.1,11.1,12.1/rA:26ClClSSO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4s9;s3;s4;s1s11;s2s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
