<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-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">#popt=(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="S"
                        id="a1"
                        x3="0.8658"
                        y3="-1.8365"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3338"
                        y3="-0.4576"
                        z3="0.0000"/>
                  <atom elementType="O" id="a3" x3="0.5485" y3="0.8467" z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0250"
                        y3="-0.4079"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0748"
                        y3="0.7735"
                        z3="0.0000"/>
                  <atom elementType="C" id="a6" x3="1.9694" y3="1.0817" z3="0.0000"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.8497"
                        y3="1.3501"
                        z3="-0.9020"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.8498"
                        y3="1.3502"
                        z3="0.9019"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.1395"
                        y3="0.5250"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.4243"
                        y3="0.6673"
                        z3="-0.9042"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.4244"
                        y3="0.6673"
                        z3="0.9041"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1257"
                        y3="2.1640"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</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/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28131.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=000136867.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">000136867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">32 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 3 3 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">4 4 5 4 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.6577 1.3597 1.4369 1.3594 1.4402 1.094 1.0939 1.0933 1.0937 1.0937 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="17">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">4 4 1 1 2 2 2 2 7 7 8 3 3 3 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">5 6 2 3 3 7 8 9 8 9 9 10 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="17">118.949 122.0401 118.3841 126.8721 114.7438 110.2107 110.2193 107.9062 111.0763 108.6693 108.6752 110.3968 110.4031 107.6086 111.5192 108.394 108.3939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">5 5 4 4 4 6 6 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">2 2 2 2 2 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">4 4 5 5 5 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">1 3 7 8 9 1 2 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="10">180.0 0.0 61.4773 -61.4763 179.9945 0.0 180.0 61.8864 -61.883 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">estimate D2E/DX2|estimate D2E/DX2|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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 6698 LenC2= 1341 LenP2D= 4832.</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= 80 RedAO= T EigKep= 5.93D-03 NBF= 80</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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 4 out of a maximum of 48</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="30">0.01160 0.01204 0.02225 0.02227 0.02228 0.10276 0.10506 0.10741 0.10813 0.12619 0.16000 0.16000 0.16025 0.16231 0.16522 0.22921 0.25017 0.25516 0.28317 0.29296 0.34362 0.34377 0.34388 0.34435 0.34456 0.34950 0.41230 0.42356 0.52043 0.54528</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.17771178D-05 EMin= 1.15998487D-02</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">0.00308784 0.00000225 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000204 0.00000096 0.00000096</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="38">3.18996 2.59095 2.81233 2.62206 2.79373 2.08376 2.08377 2.07653 2.08492 2.08492 2.07731 2.08887 2.04836 2.13357 2.21188 1.93773 1.92712 1.92712 1.81143 1.91334 1.94156 1.94155 1.91889 1.91889 1.82306 1.90129 1.95033 1.95033 -3.14148 -0.00011 1.05938 -1.05939 3.14159 -0.00010 -3.14147 1.04658 -1.04656 -3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="38">-0.00074 -0.00049 0.00071 0.00034 0.00055 -0.00021 -0.00021 -0.00014 -0.00026 -0.00026 0.00001 0.00045 0.00052 -0.00036 -0.00007 0.00043 -0.00004 -0.00003 0.00003 0.00029 -0.00013 -0.00013 -0.00003 -0.00003 0.00019 0.00031 -0.00023 -0.00023 -0.00001 0.00001 0.00016 -0.00016 0.00000 0.00001 -0.00001 0.00017 -0.00017 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="38">-0.00025 -0.00027 0.00083 0.00059 0.00073 -0.00017 -0.00017 -0.00019 -0.00009 -0.00009 -0.00020 -0.00043 -0.00071 -0.00002 0.00006 -0.00004 -0.00047 -0.00047 -0.00002 0.00012 0.00042 0.00042 -0.00031 -0.00031 -0.00044 0.00009 0.00047 0.00047 0.00001 -0.00001 -0.00024 0.00024 0.00000 -0.00001 0.00001 -0.00014 0.00014 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="38">-0.00160 -0.00084 0.00204 0.00075 0.00156 -0.00056 -0.00056 -0.00034 -0.00071 -0.00071 0.00011 0.00200 0.00201 -0.00126 -0.00032 0.00158 0.00008 0.00009 -0.00051 0.00248 -0.00117 -0.00117 0.00002 0.00003 0.00072 0.00262 -0.00175 -0.00175 -0.00047 0.00045 0.00162 -0.00161 0.00001 0.00043 -0.00054 0.00164 -0.00164 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="38">-0.00185 -0.00112 0.00287 0.00134 0.00229 -0.00072 -0.00072 -0.00053 -0.00080 -0.00080 -0.00009 0.00157 0.00130 -0.00128 -0.00026 0.00154 -0.00039 -0.00039 -0.00053 0.00260 -0.00075 -0.00075 -0.00029 -0.00028 0.00028 0.00271 -0.00128 -0.00129 -0.00046 0.00044 0.00138 -0.00137 0.00001 0.00042 -0.00053 0.00150 -0.00150 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="38">3.18811 2.58983 2.81520 2.62340 2.79602 2.08304 2.08304 2.07600 2.08412 2.08412 2.07722 2.09044 2.04965 2.13230 2.21162 1.93927 1.92673 1.92673 1.81090 1.91594 1.94080 1.94080 1.91860 1.91861 1.82334 1.90400 1.94905 1.94905 3.14124 0.00033 1.06076 -1.06075 -3.14159 0.00032 3.14119 1.04808 -1.04806 -3.14158</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">0.000736 0.000291 0.008286 0.003088</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">-6.219162e-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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 3 3 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">4 4 5 4 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.6881 1.3711 1.4882 1.3875 1.4784 1.1027 1.1027 1.0989 1.1033 1.1033 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =   -0.0007|-DE/DX =   -0.0005|-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">4 4 1 1 2 2 2 2 7 7 8 3 3 3 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">5 6 2 3 3 7 8 9 8 9 9 10 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="17">119.6834 117.3623 122.2448 126.7316 111.0236 110.4158 110.4156 103.7871 109.6261 111.2431 111.2427 109.9444 109.9442 104.4539 108.9357 111.7459 111.7459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">5 5 4 4 4 6 6 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">2 2 2 2 2 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">4 4 5 5 5 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">1 3 7 8 9 1 2 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="9">180.0062 -0.0062 60.6978 -60.6984 -180.0001 -0.0059 180.0072 59.9646 -59.9634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002</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="S"
                                 id="a1"
                                 x3="0.8658"
                                 y3="-1.8365"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.3338"
                                 y3="-0.4576"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.5485" y3="0.8467" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.0250"
                                 y3="-0.4079"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0748"
                                 y3="0.7735"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.9694" y3="1.0817" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.8497"
                                 y3="1.3501"
                                 z3="-0.9020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.8498"
                                 y3="1.3502"
                                 z3="0.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.1395"
                                 y3="0.5250"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.4243"
                                 y3="0.6673"
                                 z3="-0.9042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.4244"
                                 y3="0.6673"
                                 z3="0.9041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.1257"
                                 y3="2.1640"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.596075 0.000000 2.701896 2.290033 0.000000 1.657662 1.359709 1.359439 0.000000 3.931823 1.436902 2.624321 2.409329 0.000000 3.119908 3.644252 1.440202 2.449408 4.055927 0.000000 4.282752 2.085075 2.611203 2.723723 1.093957 3.933340 0.000000 4.282869 2.085143 2.611279 2.723823 1.093907 3.933421 1.803900 0.000000 4.649636 2.055737 3.702004 3.299146 1.093315 5.139141 1.777019 1.777044 0.000000 3.084723 4.025704 2.090069 2.780337 4.590289 1.093727 4.328198 4.690019 5.638574 0.000000 3.084744 4.025775 2.090115 2.780391 4.590368 1.093686 4.690005 4.328411 5.638689 1.808300 0.000000 4.194204 4.340614 2.054955 3.320785 4.424668 1.093528 4.156903 4.156957 5.514404 1.773936 1.773902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5869223 2.5233570 1.5103963</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.95601 -7.64481 -5.66820 -5.66147 -5.65494 -1.05127 -0.98683 -0.73303 -0.67915 -0.64738 -0.53504 -0.50455 -0.45762 -0.43650 -0.42368 -0.40488 -0.36269 -0.35323 -0.31596 -0.29795 -0.27881 -0.21347 -0.18825</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.05862 0.02595 0.05464 0.08595 0.10328 0.10869 0.16169 0.16868 0.16915 0.17614 0.20008 0.20889 0.22240 0.23414 0.23638 0.26731 0.30860 0.32971 0.33600 0.38259 0.40726 0.50488 0.55875 0.58284 0.61806 0.67235 0.70617 0.71655 0.76850 0.77490 0.83595 0.84877 0.90909 1.02451 1.03529 1.04651 1.05914 1.06856 1.11200 1.26545 1.62564 1.66374 5.13183 5.16720 5.20264 7.36940 22.34877 22.48169 22.50082 41.46671 41.48184 191.60323</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="80">O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-88.04138 -18.83241 -18.82256 -10.05052 -9.96581 -9.95601 -7.64481 -5.66820 -5.66147 -5.65494 -1.05127 -0.98683 -0.73303 -0.67915 -0.64738 -0.53504 -0.50455 -0.45762 -0.43650 -0.42368 -0.40488 -0.36269 -0.35323 -0.31596 -0.29795 -0.27881 -0.21347 -0.18825 -0.05862 0.02595 0.05464 0.08595 0.10328 0.10869 0.16169 0.16868 0.16915 0.17614 0.20008 0.20889 0.22240 0.23414 0.23638 0.26731 0.30860 0.32971 0.33600 0.38259 0.40726 0.50488 0.55875 0.58284 0.61806 0.67235 0.70617 0.71655 0.76850 0.77490 0.83595 0.84877 0.90909 1.02451 1.03529 1.04651 1.05914 1.06856 1.11200 1.26545 1.62564 1.66374 5.13183 5.16720 5.20264 7.36940 22.34877 22.48169 22.50082 41.46671 41.48184 191.60323</array>
                     <matrix cols="80"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="80">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00174 0.00000 0.00011 0.00198 0.00005 0.01546 0.01043 0.01845 -0.00836 -0.00237 0.00000 0.01330 0.00000 0.00184 0.01428 0.00000 0.00487 -0.00618 0.00000 0.00000 -0.00070 0.00000 0.00414 -0.00418 -0.00786 -0.00162 -0.00405 -0.00632 0.00004 0.00241 0.00000 0.00000 0.00123 0.00366 0.00000 0.00903 -0.00445 0.00226 0.00000 -0.00343 0.00675 -0.00458 -0.01609 -0.00255 0.00000 -0.00163 0.00151 -0.00001 0.01727 -0.00595 0.00000 0.00598 0.00915 0.00279 -0.00813 0.00000 -0.00083 0.00001 0.00502 -0.00882 -0.00101 0.00075 0.00113 0.00000 -0.00078 -0.00356 0.10872 -0.00163 -0.00008 -0.00015 -0.00026 -0.00022 -1.52038 0.67075 0.00000 0.00000 0.00003 0.00001 0.00001 -0.32337 0.00496 0.00000 0.00031 0.00584 0.00015 0.04620 0.03127 0.05528 -0.02513 -0.00712 0.00000 0.04003 0.00000 0.00556 0.04318 0.00000 0.01468 -0.01874 0.00000 0.00000 -0.00206 0.00000 0.01248 -0.01277 -0.02378 -0.00484 -0.01294 -0.01929 0.00011 0.00724 0.00000 0.00000 0.00316 0.01123 0.00001 0.02709 -0.01310 0.00627 0.00000 -0.01074 0.01993 -0.01388 -0.04601 -0.00753 0.00000 -0.00463 0.00419 -0.00003 0.04954 -0.01716 0.00001 0.01709 0.02575 0.00839 -0.02344 0.00000 -0.00241 0.00002 0.01431 -0.02542 -0.00288 0.00243 0.00343 0.00000 -0.00303 -0.01349 0.44312 -0.00500 -0.00028 -0.00047 -0.00044 -0.00038 1.82458 0.01363 -0.00004 -0.00002 -0.00028 -0.00009 -0.00005 0.53998 -0.00873 0.00000 -0.00053 -0.01210 -0.00041 -0.10264 -0.07032 -0.12403 0.05724 0.01599 -0.00001 -0.09156 0.00000 -0.01294 -0.10074 -0.00001 -0.03378 0.04411 0.00000 0.00000 0.00427 0.00000 -0.02882 0.03116 0.05600 0.01061 0.03691 0.04682 -0.00025 -0.01649 0.00001 -0.00001 -0.00216 -0.02801 -0.00003 -0.06140 0.02726 -0.00931 0.00001 0.02858 -0.04215 0.03297 0.08304 0.01591 0.00000 0.00802 -0.00629 0.00006 -0.09052 0.03230 -0.00002 -0.03082 -0.04187 -0.01921 0.04380 0.00000 0.00482 -0.00003 -0.02527 0.04739 0.00505 -0.00742 -0.00832 0.00000 0.01479 0.06282 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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0249 4.6191 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6192</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-35.6530 -47.7394 -42.6902</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0786 0.0002 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3746 -5.7119 -0.6627 1.0786 0.0002 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.5693 44.2173 0.0006 -4.5475 26.0617 0.0002 -6.1761 12.2591 0.0007 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-488.9337 -441.3475 -56.6921 41.0516 0.0032 40.0699 0.0013 -0.0008 0.0004 -156.4040 -97.4508 -83.2243 0.0009 -0.0006 10.3789</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="S"
                                 id="a1"
                                 x3="0.978101"
                                 y3="-1.83419"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.328337"
                                 y3="-0.463278"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.507802"
                                 y3="0.877865"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.042311"
                                 y3="-0.429259"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.097169"
                                 y3="0.810967"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.97264"
                                 y3="1.077494"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.862759"
                                 y3="1.401619"
                                 z3="-0.901203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.86291"
                                 y3="1.401568"
                                 z3="0.901187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.146209"
                                 y3="0.483864"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.4156"
                                 y3="0.613914"
                                 z3="-0.897883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.415663"
                                 y3="0.613968"
                                 z3="0.89781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.100767"
                                 y3="2.169267"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.683106 0.000000 2.752531 2.273780 0.000000 1.688057 1.371070 1.387535 0.000000 4.056370 1.488221 2.605830 2.472960 0.000000 3.076851 3.642860 1.478378 2.448769 4.078527 0.000000 4.399213 2.139062 2.589612 2.791727 1.102679 3.953156 0.000000 4.399278 2.139062 2.589718 2.791731 1.102682 3.953311 1.802389 0.000000 4.731100 2.049814 3.675192 3.316693 1.098855 5.153155 1.816985 1.816982 0.000000 2.977545 3.997946 2.124994 2.743552 4.605434 1.103290 4.350270 4.707728 5.635298 0.000000 2.977610 3.998011 2.124993 2.743540 4.605497 1.103292 4.707625 4.350462 5.635394 1.795693 0.000000 4.157890 4.323083 2.050672 3.315053 4.412215 1.099266 4.136527 4.136710 5.511020 1.823267 1.823269 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6762648 2.3878370 1.4751534</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= 79 79 80 80 80 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 6698 LenC2= 1339 LenP2D= 4812.</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= 80 RedAO= T EigKep= 6.71D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 79 79 79 80 80 MxSgAt= 12 MxSgA2= 12.</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">-665.905694488779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.935711602398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030017113618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982377961926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046666359528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982239301941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138659985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.988793035525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006553733584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990056300500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001263264975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990078961284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022660784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990087155799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008194515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990088471707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001315907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204327522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115855816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204397733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204368698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204402452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204403074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204403113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.990204403117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-665.990204403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.641094130857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.173587383401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.439283718432e+02</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=6191868.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38734 IEndB=       38734 NGot=   402653184 MDV=   397364031</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   397364031 LenY=   397357190</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=   3240 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">-9.80566478e-03 1.81729239e+00 -9.42581452e-06</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017872813 -0.018719502 -0.000000324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787654 -0.007682936 0.000008162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023618241 0.021046041 0.000006378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396864 -0.013332412 0.000001281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013789521 0.018212997 -0.000043390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013207973 0.001242776 -0.000029676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028282 0.006641194 -0.003163348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037363 0.006647014 0.003192557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003136642 -0.006447913 0.000005118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003770610 -0.006768732 -0.002803713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003773146 -0.006782419 0.002827222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005754993 0.005943892 -0.000000266</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023618241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009125592</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">-665.996320705145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996412179991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091474847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996398119486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014060505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996428190895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030071409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430301944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002111048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430400017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430416361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430418267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430418417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996430418430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-665.996430418</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">6.637798891461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165656293633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.402186154794e+02</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=6191868.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38734 IEndB=       38734 NGot=   402653184 MDV=   397364031</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   397364031 LenY=   397357190</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=   3240 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="80">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="80">O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="80">-88.048731 -18.831083 -18.823392 -10.051716 -9.964365 -9.962231 -7.650791 -5.674609 -5.667278 -5.661152 -1.036053 -0.967786 -0.719272 -0.667152 -0.646927 -0.526351 -0.494540 -0.445686 -0.432849 -0.413217 -0.400088 -0.366774 -0.348469 -0.319481 -0.302080 -0.275904 -0.215816 -0.192781 -0.063776 0.015281 0.033659 0.068812 0.100679 0.104806 0.159553 0.160258 0.165894 0.168248 0.200068 0.205529 0.213116 0.238456 0.239678 0.263700 0.292799 0.309598 0.330299 0.380589 0.394395 0.499919 0.547874 0.580855 0.617278 0.683641 0.704425 0.709359 0.764675 0.771049 0.832952 0.844093 0.900935 1.024427 1.030617 1.047891 1.052349 1.076590 1.105261 1.255671 1.611650 1.658734 5.127989 5.163269 5.188717 7.356326 22.338770 22.480610 22.494498 41.460592 41.476782 191.586488</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="80">121.096143 29.116442 29.116285 15.960152 15.958738 15.958459 18.391022 17.449345 17.463083 17.470162 2.472283 2.739001 1.983409 1.757000 1.924717 1.957393 1.768561 1.330788 1.681015 1.182018 1.237493 1.884815 1.371205 2.249793 2.227224 2.267448 1.970545 1.905405 2.248755 2.243841 2.081948 2.381043 1.125531 1.374818 1.076385 1.526735 1.082727 1.428150 2.001180 1.199792 1.980252 1.215432 1.853361 1.256683 2.398865 2.443564 1.343914 1.791989 1.922802 2.368168 2.902821 2.763664 2.676327 2.467164 2.760065 2.680099 2.753044 2.613542 2.950060 2.819873 2.771517 2.506493 2.664555 2.525116 2.825441 2.780495 2.713827 3.060657 5.250428 5.211398 13.855243 13.849979 13.928815 29.697680 57.390237 57.392290 57.390949 105.846879 105.848835 495.081231</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.637798891461D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT123.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T15:09:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.037899 -0.162872 -0.203947 -0.110145 -0.519040 -0.496885 0.237304 0.237322 0.242497 0.250399 0.250414 0.237053</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="23">-9.96223 -7.65079 -5.67461 -5.66728 -5.66115 -1.03605 -0.96779 -0.71927 -0.66715 -0.64693 -0.52635 -0.49454 -0.44569 -0.43285 -0.41322 -0.40009 -0.36677 -0.34847 -0.31948 -0.30208 -0.27590 -0.21582 -0.19278</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.06378 0.01528 0.03366 0.06881 0.10068 0.10481 0.15955 0.16026 0.16589 0.16825 0.20007 0.20553 0.21312 0.23846 0.23968 0.26370 0.29280 0.30960 0.33030 0.38059 0.39439 0.49992 0.54787 0.58086 0.61728 0.68364 0.70442 0.70936 0.76467 0.77105 0.83295 0.84409 0.90094 1.02443 1.03062 1.04789 1.05235 1.07659 1.10526 1.25567 1.61165 1.65873 5.12799 5.16327 5.18872 7.35633 22.33877 22.48061 22.49450 41.46059 41.47678 191.58649</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="80">O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-88.04873 -18.83108 -18.82339 -10.05172 -9.96437 -9.96223 -7.65079 -5.67461 -5.66728 -5.66115 -1.03605 -0.96779 -0.71927 -0.66715 -0.64693 -0.52635 -0.49454 -0.44569 -0.43285 -0.41322 -0.40009 -0.36677 -0.34847 -0.31948 -0.30208 -0.27590 -0.21582 -0.19278 -0.06378 0.01528 0.03366 0.06881 0.10068 0.10481 0.15955 0.16026 0.16589 0.16825 0.20007 0.20553 0.21312 0.23846 0.23968 0.26370 0.29280 0.30960 0.33030 0.38059 0.39439 0.49992 0.54787 0.58086 0.61728 0.68364 0.70442 0.70936 0.76467 0.77105 0.83295 0.84409 0.90094 1.02443 1.03062 1.04789 1.05235 1.07659 1.10526 1.25567 1.61165 1.65873 5.12799 5.16327 5.18872 7.35633 22.33877 22.48061 22.49450 41.46059 41.47678 191.58649</array>
                        <matrix cols="80"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="80">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00169 0.00000 0.00011 0.00187 -0.00007 0.01648 0.01066 0.01765 -0.00959 -0.00119 0.00000 0.01330 0.00000 -0.00172 0.01337 0.00000 0.00606 -0.00545 0.00000 0.00000 -0.00067 0.00000 0.00520 -0.00235 -0.00865 -0.00271 -0.00228 0.00001 -0.00347 0.00000 -0.00491 0.00357 0.00000 0.00005 -0.00001 0.00907 -0.00432 0.00170 -0.00406 0.00000 0.00636 -0.00334 -0.01717 -0.00193 0.00000 -0.00125 0.00486 -0.00002 0.01610 -0.00001 -0.00387 0.00665 0.00915 0.00131 0.00002 -0.01123 0.00000 0.00004 0.00251 -0.00713 -0.00155 -0.00037 0.00090 0.00000 -0.00073 -0.00350 0.10872 -0.00148 -0.00011 -0.00018 -0.00019 -0.00025 -1.52036 0.67075 0.00000 0.00000 0.00003 0.00001 0.00001 -0.32338 0.00481 0.00000 0.00032 0.00549 -0.00019 0.04928 0.03196 0.05288 -0.02884 -0.00356 0.00000 0.04006 0.00000 -0.00521 0.04044 0.00000 0.01828 -0.01649 0.00000 0.00000 -0.00198 0.00000 0.01573 -0.00726 -0.02624 -0.00821 -0.00758 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">0.74105 1.22735 0.97750 1.00955 1.07264 0.86667 1.80279 1.79472 1.79826 0.21061 0.21228 0.21219 0.75029 0.64238 0.67752 0.71546 0.48177 0.77633 1.13241 0.85929 0.95773 0.86752 1.01051 1.13898 1.26681 0.17570 0.32588 0.45515 1.13236 0.85937 0.95025 0.87520 1.06014 1.09519 1.26975 0.24485 0.26800 0.47499 1.17469 0.81413 0.80684 0.42870 0.80941 0.85496 0.77149 0.07910 0.10591 0.23780 1.17439 0.81431 0.75432 0.67822 0.88152 0.76281 0.97984 0.16215 0.09227 0.19698 1.17439 0.81435 0.75461 0.66834 0.66127 0.97441 0.98725 0.04448 0.20721 0.20331 0.51006 0.24841 0.51006 0.24841 0.51224 0.24783 0.50758 0.24040 0.50758 0.24040 0.51278 0.25534</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.030642 -0.189979 -0.230107 -0.083034 -0.496798 -0.489615 0.241528 0.241527 0.239930 0.252017 0.252018 0.231872</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">-7.48679940e-02 1.75903195e+00 -3.96431894e-05</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">-0.1903 4.4710 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4751</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-35.6761 -47.4184 -43.0171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6370 -0.0001 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3611 -5.3812 -0.9799 0.6370 -0.0001 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.5039 43.9042 0.0008 -6.5494 24.9158 -0.0006 -7.6377 12.0190 -0.0006 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-506.7262 -444.3102 -57.2320 48.6162 0.0012 49.2168 0.0014 -0.0011 0.0010 -159.6922 -101.2356 -84.1091 0.0009 -0.0017 13.3540</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">-665.9964304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.988E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.685E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7292907,-4.0007697,-0.728521,0.4736116,-0.0001088,-0.0000214</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H6O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.074868 1.759032 -0.0000396</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.97810083"
                        y3="-1.8341901"
                        z3="-0.00002041">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000502352 0.000554434 0.000007268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000979762 -0.000646907 0.000007966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026719 -0.000114323 0.000006112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000501550 -0.000631061 -0.000023508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000203415 0.000994952 0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000684016 -0.000435719 0.000002550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000190696 -0.000261273 0.000028332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000191098 -0.000261478 -0.000029546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000107658 0.000135767 -0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000183101 0.000347178 0.000039713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000182480 0.000348270 -0.000040896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000209976 -0.000029841 0.000000287</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.32833718"
                        y3="-0.46327814"
                        z3="-0.0000161"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.50780247"
                        y3="0.87786519"
                        z3="0.0000246"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.04231099"
                        y3="-0.4292585"
                        z3="0.00009498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.09716876"
                        y3="0.81096692"
                        z3="-0.00004594"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.97263983"
                        y3="1.07749375"
                        z3="-0.00003543"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.8627589"
                        y3="1.40161923"
                        z3="-0.90120267"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.86291049"
                        y3="1.40156809"
                        z3="0.90118653"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.14620915"
                        y3="0.48386428"
                        z3="-0.00013979"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.41560022"
                        y3="0.61391425"
                        z3="-0.89788264"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.41566306"
                        y3="0.61396793"
                        z3="0.89781042"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.10076708"
                        y3="2.16926711"
                        z3="-0.00007356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H6O2S)]</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">#pfreq=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="S"
                        id="a1"
                        x3="0.9781"
                        y3="-1.83419"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.32834"
                        y3="-0.46328"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5078"
                        y3="0.87787"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.04231"
                        y3="-0.42926"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.09717"
                        y3="0.81097"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.97264"
                        y3="1.07749"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.86276"
                        y3="1.40162"
                        z3="-0.9012"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.86291"
                        y3="1.40157"
                        z3="0.90119"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.14621"
                        y3="0.48386"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.4156"
                        y3="0.61391"
                        z3="-0.89788"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.41566"
                        y3="0.61397"
                        z3="0.89781"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.10077"
                        y3="2.16927"
                        z3="-0.00007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</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/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20258.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=000136867-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">000136867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">32 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.001029 0.000365 0.004309 0.001984</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.695201e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">295.6613595273</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="S"
                                 id="a1"
                                 x3="0.978101"
                                 y3="-1.83419"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.328337"
                                 y3="-0.463278"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.507802"
                                 y3="0.877865"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.042311"
                                 y3="-0.429259"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.097169"
                                 y3="0.810967"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.97264"
                                 y3="1.077494"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.862759"
                                 y3="1.401619"
                                 z3="-0.901203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.86291"
                                 y3="1.401568"
                                 z3="0.901187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.146209"
                                 y3="0.483864"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.4156"
                                 y3="0.613914"
                                 z3="-0.897883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.415663"
                                 y3="0.613968"
                                 z3="0.89781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.100767"
                                 y3="2.169267"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.683106 0.000000 2.752530 2.273779 0.000000 1.688056 1.371070 1.387536 0.000000 4.056370 1.488221 2.605830 2.472961 0.000000 3.076851 3.642860 1.478378 2.448770 4.078527 0.000000 4.399213 2.139062 2.589612 2.791728 1.102679 3.953156 0.000000 4.399278 2.139062 2.589717 2.791731 1.102682 3.953311 1.802390 0.000000 4.731100 2.049814 3.675192 3.316693 1.098855 5.153156 1.816984 1.816983 0.000000 2.977545 3.997946 2.124995 2.743552 4.605434 1.103291 4.350270 4.707728 5.635297 0.000000 2.977610 3.998010 2.124993 2.743541 4.605497 1.103291 4.707625 4.350461 5.635394 1.795693 0.000000 4.157890 4.323083 2.050672 3.315053 4.412215 1.099266 4.136527 4.136710 5.511020 1.823267 1.823269 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H6O2S</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="S"
                                 id="a1"
                                 x3="-1.383141"
                                 y3="-1.213044"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.269987"
                                 y3="-0.813086"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.07514"
                                 y3="1.121445"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.013356"
                                 y3="-0.264714"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462571"
                                 y3="0.077165"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.206277"
                                 y3="1.858719"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.468198"
                                 y3="0.712606"
                                 z3="0.901195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.468319"
                                 y3="0.712502"
                                 z3="-0.901195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.310816"
                                 y3="-0.621377"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.791349"
                                 y3="1.596401"
                                 z3="0.897875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.791387"
                                 y3="1.596475"
                                 z3="-0.897818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.913243"
                                 y3="2.918208"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6762652 2.3878367 1.4751534</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= 1378 NPrTT= 6698 LenC2= 1339 LenP2D= 4812.</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= 80 RedAO= T EigKep= 6.71D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 79 79 79 79 80 MxSgAt= 12 MxSgA2= 12.</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">-665.914590600599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.943218633164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028628032565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.988081434879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044862801715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.988226559372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145124493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.994818682524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006592123152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996381262477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001562579953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996414173466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032910989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996419041134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004867668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996420901046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001859912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400204864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020696182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400264299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400214252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400276675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400281462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400281559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400281585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.996400281586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-665.996400282</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">6.637798864073e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165656233584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.402185873676e+02</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=6192000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38866 IEndB=       38866 NGot=   402653184 MDV=   397363899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   397363899 LenY=   397357058</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=   3240 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 402652980 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=6159774.</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= 3240 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 1.56D+02 9.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 8.93D+01 2.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 5.93D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 4.97D-04 5.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 2.33D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 7.58D-12 4.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.73D-15 2.56D-09 XBig12= 8.67D-16 6.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 172 with 39 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 56.14 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">75.006 8.207 60.406 -0.001 -0.001 33.019</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">148.659 37.822 112.062 -0.005 -0.003 47.617</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">PT124.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T15:10:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-88.04873 -18.83108 -18.82340 -10.05171 -9.96437 -9.96223 -7.65079 -5.67461 -5.66728 -5.66115 -1.03605 -0.96779 -0.71927 -0.66715 -0.64693 -0.52635 -0.49454 -0.44568 -0.43285 -0.41322 -0.40009 -0.36677 -0.34847 -0.31948 -0.30208 -0.27591 -0.21582 -0.19277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.06377 0.01528 0.03366 0.06881 0.10068 0.10481 0.15958 0.16026 0.16589 0.16825 0.20007 0.20555 0.21313 0.23846 0.23968 0.26370 0.29280 0.30960 0.33036 0.38064 0.39440 0.49991 0.54786 0.58085 0.61717 0.68364 0.70441 0.70936 0.76468 0.77106 0.83295 0.84411 0.90094 1.02444 1.03063 1.04789 1.05233 1.07658 1.10527 1.25566 1.61165 1.65876 5.12798 5.16323 5.18872 7.35631 22.33877 22.48060 22.49449 41.46059 41.47678 191.58649</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">0.030601 -0.190022 -0.230156 -0.082841 -0.496778 -0.489705 0.241520 0.241518 0.239931 0.252035 0.252036 0.231860</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">S O O C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">0.030601 -0.190022 -0.230156 -0.082841 0.226191 0.246227</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">7.32838217e-01 1.60099860e+00 4.00062425e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.50062525e+01 8.20653449e+00 6.04059627e+01 -9.16564471e-04 -6.27083215e-04 3.30190061e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.5659 -7.6962 0.0008 0.0014 0.0046 6.3039 114.2123 137.9273 157.0534</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">114.1826 137.8663 157.0501 197.3000 221.6505 269.4536 434.0090 533.7021 584.5205 660.2017 900.3841 985.4333 1099.0217 1121.1273 1122.5566 1139.7154 1157.9199 1239.4659 1430.5543 1435.1940 1443.6186 1453.3946 1461.2716 1464.5121 3001.9826 3005.5668 3105.2482 3112.0630 3148.0578 3151.0055</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">2.8958 1.2543 1.1125 2.6008 3.1608 4.8154 5.5831 5.7204 11.9218 6.9071 9.7188 6.8642 1.2449 1.2555 2.5061 1.5735 2.0065 6.3600 1.1808 1.1692 1.0485 1.0525 1.0488 1.0538 1.0291 1.0287 1.1045 1.1052 1.1049 1.1055</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0222 0.0140 0.0162 0.0597 0.0915 0.2060 0.6196 0.9600 2.3999 1.7738 4.6421 3.9273 0.8859 0.9298 1.8607 1.2042 1.5850 5.7568 1.4238 1.4190 1.2874 1.3099 1.3195 1.3316 5.4644 5.4751 6.2750 6.3065 6.4513 6.4668</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">9.3052 1.5443 1.4127 0.4628 8.4032 1.3825 8.7912 11.6332 2.9147 4.7652 19.2797 5.4217 0.0127 0.0673 180.3283 95.2645 121.9105 450.1657 20.0177 25.9966 18.5758 14.4676 27.7640 20.8480 29.0064 33.8693 17.7630 29.6206 15.4533 16.7995</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 0.05 -0.09 -0.35 0.47 0.09 0.35 0.47 0.00 0.00 0.05 0.18 0.07 0.18 -0.18 -0.07 0.18 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 0.18 -0.31 0.21 -0.18 0.31 0.21 0.00 0.00 -0.41 -0.25 -0.21 -0.32 0.25 0.21 -0.32 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.21 -0.23 0.13 -0.21 0.23 0.13 0.00 0.00 -0.40 0.17 0.35 0.19 -0.17 -0.35 0.19 0.00 0.00 -0.48 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.12 -0.28 0.18 -0.10 0.28 -0.18 -0.10 0.00 0.00 0.42 -0.07 0.33 -0.08 0.07 -0.33 -0.08 0.00 0.00 -0.48 0.04 0.09 0.00 0.00 0.02 0.00 -0.05 0.10 0.00 0.04 0.09 0.00 0.16 -0.21 0.00 -0.22 -0.15 0.00 0.29 -0.22 0.00 0.29 -0.21 0.00 0.02 -0.37 0.00 -0.17 -0.29 0.00 -0.17 -0.29 0.00 -0.44 -0.09 0.00 -0.11 0.19 0.00 0.11 -0.08 0.00 0.11 -0.11 0.00 0.09 -0.11 0.00 -0.06 0.19 0.00 0.01 -0.30 0.00 -0.22 0.19 0.00 -0.22 0.19 0.00 0.10 0.38 0.00 0.04 -0.41 -0.01 0.04 -0.41 0.01 -0.16 -0.26 0.00 0.20 0.02 0.00 -0.19 -0.15 0.00 0.15 0.15 0.00 0.00 0.12 0.00 -0.37 -0.06 0.00 0.01 -0.08 0.00 -0.48 -0.04 -0.01 -0.48 -0.04 0.01 -0.23 0.12 0.00 0.06 -0.22 0.00 0.06 -0.22 0.00 -0.24 -0.01 0.00 0.13 0.14 0.00 0.12 -0.25 0.00 -0.27 -0.14 0.00 0.10 -0.12 0.00 -0.05 -0.03 0.00 -0.17 0.20 0.00 -0.22 -0.02 -0.01 -0.22 -0.02 0.01 0.14 0.21 0.00 -0.24 0.42 0.02 -0.24 0.42 -0.02 0.26 0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.90 0.00 0.00 0.01 0.00 0.00 0.01 0.11 0.05 -0.02 -0.11 -0.05 -0.02 0.00 0.00 -0.08 -0.07 0.08 -0.01 0.07 -0.08 -0.01 0.00 0.00 -0.07 0.14 0.12 0.00 -0.17 0.31 0.00 -0.17 -0.31 0.00 -0.09 -0.02 0.00 -0.10 -0.06 0.00 0.21 -0.18 0.00 0.19 -0.06 0.00 0.19 -0.06 0.00 -0.34 -0.36 0.00 0.10 0.02 -0.01 0.10 0.02 0.01 0.45 -0.25 0.00 -0.07 -0.02 0.00 0.34 0.35 0.00 0.12 0.01 0.00 0.27 -0.19 0.00 -0.45 -0.32 0.00 -0.15 0.10 0.00 -0.19 -0.19 -0.08 -0.19 -0.19 0.08 -0.30 -0.14 0.00 -0.10 0.08 0.02 -0.10 0.08 -0.02 -0.06 0.09 0.00 0.06 0.04 0.00 -0.19 0.04 0.00 0.36 -0.20 0.00 -0.07 -0.23 0.00 0.07 0.14 0.00 -0.35 0.20 0.00 0.30 0.06 0.05 0.30 0.06 -0.05 -0.34 -0.36 0.00 -0.18 0.07 0.07 -0.18 0.07 -0.07 -0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.01 0.50 0.41 -0.17 -0.50 -0.41 -0.17 0.00 0.00 -0.27 0.03 -0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.03 -0.02 0.01 0.03 0.02 0.01 0.00 0.00 0.02 0.58 -0.28 0.17 -0.58 0.28 0.17 0.00 0.00 0.29 -0.02 -0.02 0.00 0.01 0.02 0.00 0.09 -0.13 0.00 0.00 0.27 0.00 0.03 -0.07 0.00 -0.13 -0.04 0.00 -0.23 0.02 -0.06 -0.23 0.02 0.06 0.37 0.35 0.00 -0.07 0.19 0.09 -0.07 0.19 -0.09 0.59 -0.24 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.11 0.00 0.09 -0.06 0.00 -0.02 0.06 0.00 -0.03 -0.13 0.00 0.14 -0.02 0.05 0.14 -0.02 -0.05 -0.26 -0.23 0.00 -0.15 0.41 0.08 -0.15 0.41 -0.08 0.57 -0.28 0.00 -0.01 -0.01 0.00 0.11 -0.09 0.00 -0.01 -0.07 0.00 -0.01 0.18 0.00 -0.12 0.09 0.00 -0.01 0.03 0.00 0.48 -0.02 0.08 0.48 -0.02 -0.08 -0.50 -0.38 0.00 0.06 -0.13 0.00 0.06 -0.13 0.00 -0.01 0.02 0.00 -0.06 -0.04 0.00 -0.25 0.01 0.00 -0.08 -0.09 0.00 0.58 0.10 0.00 0.07 0.07 0.00 0.02 0.11 0.00 -0.25 -0.06 0.08 -0.25 -0.06 -0.08 -0.24 -0.26 0.00 0.08 -0.33 -0.09 0.08 -0.33 0.09 -0.13 0.15 0.00 0.01 0.00 0.00 0.05 0.01 0.00 -0.01 0.02 0.00 -0.06 -0.01 0.00 0.06 0.03 0.00 -0.04 0.03 0.00 -0.41 -0.12 0.10 -0.41 -0.12 -0.10 -0.31 -0.41 0.00 0.16 -0.24 0.05 0.16 -0.24 -0.05 0.38 -0.09 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 -0.04 0.00 -0.01 0.05 0.00 0.04 0.03 0.00 0.04 -0.05 0.00 -0.28 -0.13 0.10 -0.28 -0.13 -0.10 -0.21 -0.26 0.00 -0.17 0.38 -0.01 -0.17 0.38 0.01 -0.55 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">106.00885</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">490.91703 755.80595 1223.42615</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99601 -0.0892 0.0 0.0892 0.99601 0.0 0.0 0.0 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.17643 0.11460 0.07080</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.67627 2.38784 1.47515</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.089505</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.057617</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-665.906896</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-665.899475</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-665.898531</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-665.938783</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">60.822</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">84.718</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.892</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">27.609</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">59.044</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.600</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.396</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.175</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.579</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.065</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.477</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.314771e-26</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-61.023122</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.667219</scalar>
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                        <list>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C3H6O2S/c1-4-3(6)5-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/CRV:3.3,6.1/rA:12S1OOC3CCHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
