<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000022147</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="0.1388" y3="1.3527" z3="0.7108"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.9531"
                        y3="-0.5993"
                        z3="-0.6239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5160"
                        y3="0.2879"
                        z3="-0.3605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4554"
                        y3="-0.3659"
                        z3="0.6559"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7855"
                        y3="-1.2490"
                        z3="0.6060"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4041"
                        y3="-0.5728"
                        z3="-0.5224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4980"
                        y3="1.1464"
                        z3="-0.4659"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0064"
                        y3="-0.5504"
                        z3="1.5852"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.2901"
                        y3="-1.2617"
                        z3="1.5791"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.5315"
                        y3="-2.2850"
                        z3="0.3596"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.7677"
                        y3="-1.6058"
                        z3="-0.5374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.9368"
                        y3="-0.3613"
                        z3="-1.4898"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.3633"
                        y3="1.7237"
                        z3="-0.1294"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.1917"
                        y3="1.5268"
                        z3="-1.4441"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.1152"
                        y3="0.1271"
                        z3="-1.1093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</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/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/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-26119.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=000022147.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000022147</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 7 5 7 6 15 5 6 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8193 1.8096 1.8161 1.811 1.4154 0.9724 1.5239 1.5268 1.096 1.0962 1.0948 1.0952 1.095 1.0933 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 5 6 1 1 1 5 5 6 2 2 2 4 4 9 3 3 3 4 4 11 1 1 1 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">7 7 15 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 2 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">96.7771 97.1348 107.1834 106.4077 110.7471 107.3158 113.7139 109.8519 108.612 109.7793 108.0213 109.5902 110.6389 111.5209 107.195 108.5082 108.3195 108.594 110.161 112.9836 108.1655 110.8171 109.5204 109.3714 109.6925 109.1311 108.2635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">7 7 7 4 4 4 7 7 7 5 5 5 15 15 15 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">4 4 4 7 7 7 5 5 5 7 7 7 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 6 8 2 13 14 4 9 10 1 13 14 4 11 12 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">39.7548 -84.2913 157.3108 -19.8343 -140.9844 100.5195 30.0572 -90.6663 152.8619 -2.4296 118.6188 -122.9263 -178.8174 -59.2335 58.017 -46.3476 72.7805 -168.0039 75.8393 -165.0326 -45.8169 -162.2088 -43.0807 76.135 -60.7149 -179.1395 59.7645 179.5291 61.1044 -59.9916 56.8927 -61.5319 177.3721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">85</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10322 LenC2= 2129 LenP2D= 7260.</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= 102 RedAO= T EigKep= 5.96D-03 NBF= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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 26 out of a maximum of 85</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="39">0.00055 0.00357 0.00698 0.00953 0.03701 0.04110 0.04874 0.05066 0.05872 0.06167 0.06336 0.07768 0.08931 0.10303 0.10786 0.11200 0.11713 0.12048 0.14379 0.15433 0.17766 0.18884 0.19709 0.21335 0.23544 0.24137 0.24806 0.25540 0.30089 0.32592 0.34100 0.34186 0.34288 0.34338 0.34417 0.34685 0.35571 0.46588 0.52371</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.66532282D-08.</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">0.00178580 0.00000247 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000266 0.00000185 0.00000185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="75">3.62070 3.59760 3.58056 3.56021 2.76118 1.88214 2.89607 2.91625 2.08872 2.08116 2.08705 2.08859 2.09571 2.07654 2.07733 1.68865 1.64471 1.86935 1.87438 1.92675 1.81226 1.99497 1.93181 1.91455 1.89587 1.90098 1.84953 1.94523 1.95246 1.91657 1.95219 1.82817 1.95181 1.91145 1.91455 1.90322 1.92828 1.87244 1.91301 1.92908 1.87641 1.94517 0.52111 -1.66425 2.56804 0.00191 -2.10204 2.06655 0.78685 -1.33491 2.88735 -0.39829 1.67147 -2.48516 1.01666 3.08560 -1.13868 -0.87085 1.22360 -2.90630 1.27295 -2.91578 -0.76250 -2.83806 -0.74361 1.40967 -0.96003 -2.97878 1.21619 -3.07515 1.18928 -0.89893 1.02671 -0.99204 -3.08026</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="75">0.00007 -0.00012 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="75">0.00005 -0.00053 0.00005 0.00036 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00003 0.00001 0.00002 -0.00003 0.00031 -0.00019 -0.00013 0.00024 -0.00012 -0.00010 0.00008 0.00002 0.00016 -0.00006 0.00003 0.00003 -0.00012 -0.00004 0.00000 0.00005 0.00011 -0.00018 0.00008 -0.00007 0.00028 0.00023 0.00011 -0.00031 -0.00012 -0.00018 0.00179 0.00185 0.00177 -0.00275 -0.00268 -0.00266 -0.00154 -0.00165 -0.00158 0.00263 0.00290 0.00241 -0.00104 -0.00122 -0.00123 -0.00020 -0.00015 -0.00026 -0.00005 0.00000 -0.00011 -0.00002 0.00002 -0.00009 0.00058 0.00063 0.00078 0.00064 0.00069 0.00084 0.00058 0.00063 0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="75">0.00021 -0.00040 0.00008 0.00039 0.00000 0.00003 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00007 0.00008 0.00016 -0.00018 -0.00004 -0.00006 0.00007 0.00009 0.00011 -0.00010 0.00006 -0.00006 0.00003 0.00000 0.00006 0.00000 0.00012 -0.00017 0.00004 -0.00004 0.00007 -0.00005 0.00004 0.00024 -0.00011 -0.00013 0.00001 0.00082 0.00088 0.00081 -0.00090 -0.00076 -0.00094 -0.00015 -0.00016 -0.00023 0.00069 0.00064 0.00051 -0.00042 -0.00030 -0.00023 -0.00040 -0.00037 -0.00027 -0.00054 -0.00051 -0.00040 -0.00027 -0.00024 -0.00013 -0.00032 -0.00049 -0.00057 -0.00010 -0.00027 -0.00035 -0.00036 -0.00052 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="75">0.00026 -0.00093 0.00013 0.00075 0.00003 0.00005 -0.00007 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00002 0.00003 0.00002 0.00039 -0.00003 -0.00032 0.00021 -0.00018 -0.00003 0.00017 0.00013 0.00006 -0.00001 -0.00003 0.00007 -0.00011 0.00002 0.00000 0.00017 -0.00006 -0.00013 0.00003 -0.00001 0.00022 0.00028 0.00035 -0.00042 -0.00025 -0.00017 0.00262 0.00273 0.00258 -0.00365 -0.00344 -0.00361 -0.00169 -0.00181 -0.00181 0.00332 0.00354 0.00291 -0.00146 -0.00152 -0.00146 -0.00059 -0.00052 -0.00053 -0.00058 -0.00051 -0.00052 -0.00029 -0.00022 -0.00022 0.00026 0.00014 0.00021 0.00054 0.00042 0.00049 0.00023 0.00011 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="75">3.62096 3.59667 3.58069 3.56096 2.76120 1.88219 2.89600 2.91625 2.08871 2.08114 2.08707 2.08863 2.09570 2.07656 2.07735 1.68867 1.64510 1.86932 1.87406 1.92695 1.81207 1.99495 1.93198 1.91468 1.89593 1.90097 1.84950 1.94530 1.95235 1.91659 1.95219 1.82834 1.95175 1.91132 1.91459 1.90322 1.92850 1.87272 1.91336 1.92866 1.87615 1.94500 0.52372 -1.66152 2.57062 -0.00174 -2.10548 2.06294 0.78516 -1.33672 2.88554 -0.39497 1.67501 -2.48225 1.01520 3.08407 -1.14014 -0.87144 1.22308 -2.90683 1.27237 -2.91629 -0.76302 -2.83835 -0.74383 1.40945 -0.95977 -2.97864 1.21640 -3.07460 1.18970 -0.89844 1.02694 -0.99194 -3.08008</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">0.000116 0.000019 0.007247 0.001786</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.208587e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 7 5 7 6 15 5 6 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.916 1.9038 1.8948 1.884 1.4612 0.996 1.5325 1.5432 1.1053 1.1013 1.1044 1.1052 1.109 1.0989 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 5 6 1 1 1 5 5 6 2 2 2 4 4 9 3 3 3 4 4 11 1 1 1 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">7 7 15 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 2 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">96.7524 94.2348 107.106 107.3939 110.3945 103.8346 114.3034 110.6843 109.6958 108.6252 108.9183 105.9702 111.4533 111.8676 109.8112 111.8525 104.7466 111.8305 109.5181 109.6959 109.0465 110.4822 107.2831 109.6072 110.528 107.5103 111.45</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">7 7 7 4 4 4 7 7 7 5 5 5 15 15 15 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">4 4 4 7 7 7 5 5 5 7 7 7 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 6 8 2 13 14 4 9 10 1 13 14 4 11 12 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">29.8572 -95.3546 147.1378 0.1096 -120.4379 118.4047 45.0831 -76.4845 165.4329 -22.8203 95.7679 -142.3892 58.2505 176.7916 -65.2415 -49.8958 70.1073 -166.5188 72.9347 -167.0621 -43.6882 -162.609 -42.6058 80.7681 -55.0055 -170.6717 69.6823 -176.1929 68.1409 -51.505 58.8262 -56.84</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.1388" y3="1.3527" z3="0.7108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.9531"
                                 y3="-0.5993"
                                 z3="-0.6239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5160"
                                 y3="0.2879"
                                 z3="-0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4554"
                                 y3="-0.3659"
                                 z3="0.6559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7855"
                                 y3="-1.2490"
                                 z3="0.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4041"
                                 y3="-0.5728"
                                 z3="-0.5224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4980"
                                 y3="1.1464"
                                 z3="-0.4659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.0064"
                                 y3="-0.5504"
                                 z3="1.5852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.2901"
                                 y3="-1.2617"
                                 z3="1.5791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.5315"
                                 y3="-2.2850"
                                 z3="0.3596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.7677"
                                 y3="-1.6058"
                                 z3="-0.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.9368"
                                 y3="-0.3613"
                                 z3="-1.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.3633"
                                 y3="1.7237"
                                 z3="-0.1294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.1917"
                                 y3="1.5268"
                                 z3="-1.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.1152"
                                 y3="0.1271"
                                 z3="-1.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.980505 0.000000 3.054414 4.563919 0.000000 1.819251 2.737378 2.388848 0.000000 2.682918 1.816054 3.767769 1.523873 0.000000 2.758419 3.358839 1.415393 1.526837 2.554385 0.000000 1.809588 1.810952 4.106133 2.713164 2.719295 3.373578 0.000000 2.387017 3.693393 2.601420 1.096011 2.158189 2.144911 3.654882 0.000000 2.985720 2.394066 4.544195 2.168300 1.096224 3.485628 3.166101 2.404142 0.000000 3.675652 2.414499 4.052853 2.178236 1.094772 2.730586 3.659246 2.622226 1.763462 0.000000 3.734363 3.855500 2.043856 2.164128 2.820195 1.095226 4.271360 2.489755 3.734718 2.559735 0.000000 2.989540 3.026210 2.047108 2.199044 2.854244 1.094972 3.041345 3.081595 3.897172 3.045785 1.773765 0.000000 2.406653 2.410212 5.091414 3.595580 3.444882 4.429635 1.093276 4.412059 3.603241 4.434443 5.321390 4.133833 0.000000 2.404684 2.402657 4.056612 3.271888 3.474619 3.463528 1.093343 4.280545 4.114019 4.268374 4.403787 2.845615 1.771963 0.000000 3.924713 5.143047 0.972419 3.230095 4.477875 1.939633 4.768076 3.488033 5.344430 4.612409 2.268429 2.264672 5.789931 4.540995 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8182388 1.4225328 1.1666937</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.93745 -9.93286 -7.68215 -7.67993 -5.70580 -5.70352 -5.70037 -5.69818 -5.69011 -5.68793 -0.95367 -0.80482 -0.70739 -0.68664 -0.61979 -0.54193 -0.52369 -0.47768 -0.43690 -0.42423 -0.40255 -0.39518 -0.35964 -0.34851 -0.33863 -0.30998 -0.28674 -0.26346 -0.22258 -0.19379 -0.18509</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="102">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="102">0.74103 1.22737 0.97730 1.00847 1.07780 0.83135 1.79769 1.79524 1.80400 0.21091 0.21174 0.21012 0.69339 0.65537 0.77160 0.50391 0.47067 0.68442 0.74101 1.22741 0.97676 1.00931 1.07227 0.82053 1.80392 1.78952 1.80402 0.21030 0.21229 0.21026 0.76767 0.58763 0.76950 0.73373 0.30048 0.69647 1.13229 0.85953 0.94388 0.90021 1.05562 1.23172 1.17929 0.26166 0.44750 0.40437 1.17433 0.81406 0.71719 0.69489 0.89133 0.81307 0.92720 0.12313 0.09042 0.26779 1.17426 0.81418 0.71630 0.77401 0.85413 0.92142 0.90679 0.15895 0.20362 0.20001 1.17434 0.81424 0.74631 0.56435 0.80706 0.87277 0.93523 0.04671 0.14200 0.17230 1.17422 0.81422 0.71148 0.89972 0.90506 0.86646 0.93676 0.23640 0.14970 0.23983 0.51090 0.17599 0.51259 0.18511 0.51118 0.22001 0.52335 0.28124 0.52047 0.25533 0.51137 0.18130 0.51322 0.18037 0.49880 0.15102</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9502 -1.9010 -1.1912</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4364</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.0962 -56.6554 -55.4425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7812 5.2647 -4.0676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3648 0.0760 1.2889 6.7812 5.2647 -4.0676</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.9556 -19.4774 -1.3004 -8.9676 -0.5470 -13.6692 -24.9991 -4.5545 -1.3027 -4.4194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-787.3523 -389.5016 -216.7861 44.4826 75.1261 19.2865 -25.2609 23.7281 -32.4805 -197.5633 -151.9951 -107.1111 -12.8745 5.7857 3.9125</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="-0.118605"
                                 y3="1.424173"
                                 z3="0.477905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.838775"
                                 y3="-0.593383"
                                 z3="-0.856979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.718518"
                                 y3="-0.01252"
                                 z3="-0.539926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.543097"
                                 y3="-0.440771"
                                 z3="0.591098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.780667"
                                 y3="-1.212972"
                                 z3="0.587528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.514748"
                                 y3="-0.84071"
                                 z3="-0.539145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.497322"
                                 y3="1.226431"
                                 z3="-0.509012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.04904"
                                 y3="-0.53779"
                                 z3="1.569007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.33629"
                                 y3="-1.064217"
                                 z3="1.526688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.626859"
                                 y3="-2.292213"
                                 z3="0.410529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.880773"
                                 y3="-1.868907"
                                 z3="-0.364836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.988554"
                                 y3="-0.804387"
                                 z3="-1.514688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.304844"
                                 y3="1.661116"
                                 z3="0.096338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.402373"
                                 y3="1.736348"
                                 z3="-1.478224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.423394"
                                 y3="0.933203"
                                 z3="-0.642383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.111878 0.000000 3.140002 4.605089 0.000000 1.915992 2.791690 2.488990 0.000000 2.788412 1.894752 3.867368 1.532533 0.000000 2.848386 3.377618 1.461151 1.543213 2.583970 0.000000 1.903766 1.883983 4.394231 2.855366 2.768877 3.653293 0.000000 2.430127 3.771999 2.740559 1.105304 2.183346 2.180126 3.730228 0.000000 3.067369 2.481138 4.671020 2.190002 1.101302 3.527894 3.068725 2.443096 0.000000 3.791014 2.441587 4.158355 2.197553 1.104422 2.755943 3.739535 2.688626 1.804738 0.000000 3.828816 3.962853 2.044174 2.177788 2.901812 1.105236 4.584041 2.490663 3.817707 2.658683 0.000000 3.113474 2.910480 2.137754 2.182885 2.777841 1.109002 3.363806 3.095789 3.836975 2.920556 1.803169 0.000000 2.464719 2.491746 5.332922 3.574001 3.290101 4.610016 1.098859 4.272292 3.226676 4.306177 5.494828 4.418210 0.000000 2.497452 2.450313 4.573914 3.578658 3.654085 4.004085 1.099274 4.524019 4.108166 4.516427 5.001654 3.489011 1.816413 0.000000 2.609243 4.532395 0.995986 2.635299 4.047809 1.995762 3.933928 2.990471 4.778053 4.562453 2.867628 2.416382 4.840641 3.997520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5907407 1.3846077 1.1031638</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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10322 LenC2= 2122 LenP2D= 7186.</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= 102 RedAO= T EigKep= 6.46D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15.</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">-1027.94253273642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.96289872822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020365991798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07249765555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109598927329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07454635318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002048697629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07732423135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002777878179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07742383428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099602929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07743702095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013186670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766017551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223154557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766028733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766028056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766036620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766036746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766036750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07766036751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1028.07766037</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025510457943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.376629898214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.519946392204e+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=14774519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51016 IEndB=       51016 NGot=   939524096 MDV=   925673450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673450 LenY=   925662605</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=   5253 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">-3.73830142e-01 -7.47925211e-01 -4.68667502e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 16 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012025014 0.036311047 0.028950197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027432863 -0.025208511 -0.027307000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019464715 0.021354487 0.016502058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007219066 -0.014802225 -0.009464207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008505027 -0.011234835 0.019991421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010908668 -0.013425177 -0.003330338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008642287 0.020765940 -0.014749662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052610 0.000850706 0.004428819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251276 0.001146120 0.005591336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785528 -0.005168421 -0.005098639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871083 -0.015231433 0.001253922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013758735 -0.001935200 -0.005790352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002248316 0.003641887 0.004408317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085995 0.000033812 -0.006036285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013644713 0.002901802 -0.009349586</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036311047</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013724785</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">-1028.09904392706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905823125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014304187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905837771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905850182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905852135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905852225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905852235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905852236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09905852235</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">-1028.09905852</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024806052257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.350447003463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.391213276976e+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=14774519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51016 IEndB=       51016 NGot=   939524096 MDV=   925673450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673450 LenY=   925662605</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=   5253 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="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:string" dictRef="x:label" size="102">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="102">-88.096455 -88.095928 -18.755984 -9.959532 -9.955563 -9.950183 -9.949733 -7.696986 -7.696610 -5.720545 -5.720318 -5.715718 -5.715653 -5.705874 -5.704862 -0.926123 -0.787130 -0.702463 -0.680134 -0.617697 -0.551972 -0.528078 -0.465486 -0.430020 -0.412170 -0.404876 -0.394066 -0.367045 -0.347994 -0.336631 -0.316613 -0.284977 -0.270956 -0.226610 -0.209935 -0.201933 -0.048321 -0.003844 0.011078 0.025246 0.060055 0.085773 0.113177 0.120449 0.125597 0.130049 0.152425 0.165344 0.181528 0.201277 0.211764 0.245697 0.259881 0.282974 0.287352 0.294587 0.306111 0.338483 0.354455 0.372830 0.401698 0.407619 0.437181 0.495872 0.533378 0.577367 0.586674 0.605736 0.627509 0.668519 0.675994 0.759845 0.792776 0.837456 0.883317 0.918517 0.932458 0.949799 1.022920 1.040517 1.078830 1.095054 1.114833 1.132118 1.199338 1.242103 1.636835 5.116449 5.124490 5.140602 5.148186 5.170334 5.216449 7.338369 7.407079 22.441527 22.505591 22.574275 22.613561 41.487038 191.569675 191.646430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="102">121.096313 121.096335 29.118896 15.957254 15.958127 15.959583 15.957229 18.393353 18.393096 17.453811 17.453418 17.460636 17.459960 17.473718 17.474441 2.516653 1.635213 1.641169 2.113027 1.722068 1.877098 1.665332 1.334033 1.187649 1.117089 1.275072 1.426128 1.354084 1.518652 1.564443 1.734205 2.040690 1.972134 2.102574 1.910990 1.988551 2.013134 2.077192 2.172391 1.994171 1.717955 1.246214 1.197312 1.272356 1.286360 1.262176 1.413389 1.753011 1.579611 1.544706 1.453034 1.178166 1.206320 1.472207 1.634127 1.527398 1.583798 1.436696 1.983438 1.587526 1.613652 2.145210 2.418854 2.748987 2.678773 2.737685 2.672059 2.712482 2.723515 2.485993 2.608575 2.925045 2.712216 3.006888 2.948951 2.973024 3.055052 3.038398 2.893953 2.713779 2.643520 2.756389 2.694257 2.687102 2.687165 2.888748 4.803004 13.885674 13.856126 13.878126 13.857940 13.871081 13.879462 29.690972 29.720757 57.412651 57.394041 57.396644 57.375894 105.851602 495.114227 495.198654</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.024806052257D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1104.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T20:00:46.000+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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.327613 0.266926 -0.416061 -0.513403 -0.723673 -0.275321 -0.933850 0.313111 0.302308 0.268813 0.195410 0.224193 0.307336 0.306417 0.350181</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="31">-9.95018 -9.94973 -7.69699 -7.69661 -5.72055 -5.72032 -5.71572 -5.71565 -5.70587 -5.70486 -0.92612 -0.78713 -0.70246 -0.68013 -0.61770 -0.55197 -0.52808 -0.46549 -0.43002 -0.41217 -0.40488 -0.39407 -0.36705 -0.34799 -0.33663 -0.31661 -0.28498 -0.27096 -0.22661 -0.20994 -0.20193</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.04832 -0.00384 0.01108 0.02525 0.06006 0.08577 0.11318 0.12045 0.12560 0.13005 0.15243 0.16534 0.18153 0.20128 0.21176 0.24570 0.25988 0.28297 0.28735 0.29459 0.30611 0.33848 0.35445 0.37283 0.40170 0.40762 0.43718 0.49587 0.53338 0.57737 0.58667 0.60574 0.62751 0.66852 0.67599 0.75985 0.79278 0.83746 0.88332 0.91852 0.93246 0.94980 1.02292 1.04052 1.07883 1.09505 1.11483 1.13212 1.19934 1.24210 1.63684 5.11645 5.12449 5.14060 5.14819 5.17033 5.21645 7.33837 7.40708 22.44153 22.50559 22.57428 22.61356 41.48704 191.56967 191.64643</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="102">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="102">-88.09646 -88.09593 -18.75598 -9.95953 -9.95556 -9.95018 -9.94973 -7.69699 -7.69661 -5.72055 -5.72032 -5.71572 -5.71565 -5.70587 -5.70486 -0.92612 -0.78713 -0.70246 -0.68013 -0.61770 -0.55197 -0.52808 -0.46549 -0.43002 -0.41217 -0.40488 -0.39407 -0.36705 -0.34799 -0.33663 -0.31661 -0.28498 -0.27096 -0.22661 -0.20994 -0.20193 -0.04832 -0.00384 0.01108 0.02525 0.06006 0.08577 0.11318 0.12045 0.12560 0.13005 0.15243 0.16534 0.18153 0.20128 0.21176 0.24570 0.25988 0.28297 0.28735 0.29459 0.30611 0.33848 0.35445 0.37283 0.40170 0.40762 0.43718 0.49587 0.53338 0.57737 0.58667 0.60574 0.62751 0.66852 0.67599 0.75985 0.79278 0.83746 0.88332 0.91852 0.93246 0.94980 1.02292 1.04052 1.07883 1.09505 1.11483 1.13212 1.19934 1.24210 1.63684 5.11645 5.12449 5.14060 5.14819 5.17033 5.21645 7.33837 7.40708 22.44153 22.50559 22.57428 22.61356 41.48704 191.56967 191.64643</array>
                        <matrix cols="102"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="102">0.74107 1.22732 0.97813 1.00834 1.07547 0.85928 1.79520 1.79319 1.80605 0.21174 0.21244 0.21025 0.65411 0.62314 0.79086 0.52924 0.48966 0.80639 0.74107 1.22732 0.97794 1.00857 1.07912 0.85324 1.80620 1.78821 1.80022 0.21014 0.21281 0.21117 0.79360 0.56504 0.71604 0.81726 0.33223 0.64875 1.13237 0.85947 0.94845 0.90418 1.08759 0.99598 1.35001 0.39302 0.21819 0.54224 1.17447 0.81405 0.72184 0.69325 0.88248 0.75684 0.92943 0.11642 0.11269 0.27535 1.17436 0.81420 0.71691 0.78138 0.84670 0.91783 0.86980 0.14688 0.20768 0.17793 1.17442 0.81426 0.74349 0.57723 0.78668 0.86940 0.92491 0.06078 0.14919 0.15161 1.17440 0.81423 0.71375 0.89412 0.84804 0.83585 0.93479 0.20781 0.15517 0.24743 0.50778 0.18604 0.50893 0.20100 0.50610 0.22318 0.51459 0.26732 0.51041 0.27343 0.50906 0.18463 0.50760 0.19751 0.48110 0.18098</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>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.188136 0.211070 -0.431508 -0.476814 -0.653678 -0.251958 -0.825591 0.306181 0.290073 0.270717 0.218090 0.216158 0.306312 0.294897 0.337916</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">7.61959767e-01 -1.30158872e-01 2.70364385e-01</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">1.9367 -0.3308 0.6872</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0815</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0047 -0.3366 -4.6580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4498 6.4515 1.9983 2.0047 -0.3366 -4.6580</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.6373 -15.4583 23.7821 -8.4826 12.3659 15.8872 -7.6729 -1.6892 3.3874 -1.7313</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-974.7862 -418.5011 -225.6478 -4.5975 18.9327 4.7653 -25.9435 26.6405 -30.7849 -188.4637 -178.2467 -111.9270 -16.8836 11.7095 1.3443</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.205E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.272E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.2821903,4.7965039,1.4856864,1.4904391,-0.250247,-3.46314</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7619598 -0.1301589 0.2703644</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="-0.11860502"
                        y3="1.42417347"
                        z3="0.47790453">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000122170 0.000044515 -0.000060673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030246 -0.000050522 -0.000015381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015424 0.000013104 -0.000018527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040635 -0.000069286 0.000010759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003267 0.000010798 -0.000009073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004283 -0.000005979 -0.000037785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000157157 0.000081332 0.000121426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008286 0.000008170 -0.000008159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003903 -0.000003825 0.000009643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011123 -0.000006804 0.000016034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002431 -0.000013764 0.000011596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004793 0.000004225 0.000002505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025607 -0.000011437 -0.000008621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024962 -0.000000363 -0.000011559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003020 -0.000000162 -0.000002186</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.83877484"
                        y3="-0.59338263"
                        z3="-0.85697948"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.71851824"
                        y3="-0.01251962"
                        z3="-0.53992579"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.54309707"
                        y3="-0.44077117"
                        z3="0.59109815"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.78066682"
                        y3="-1.21297206"
                        z3="0.58752842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51474783"
                        y3="-0.8407103"
                        z3="-0.53914463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49732221"
                        y3="1.2264309"
                        z3="-0.50901167"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.04904035"
                        y3="-0.53779028"
                        z3="1.56900722"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.33629031"
                        y3="-1.06421728"
                        z3="1.52668778"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.62685856"
                        y3="-2.29221337"
                        z3="0.41052925"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.88077325"
                        y3="-1.86890709"
                        z3="-0.36483648"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.98855397"
                        y3="-0.80438736"
                        z3="-1.51468827"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.30484389"
                        y3="1.66111563"
                        z3="0.09633795"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.40237342"
                        y3="1.73634785"
                        z3="-1.47822361"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.42339431"
                        y3="0.93320334"
                        z3="-0.64238337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000022147</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8OS2)]</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="-0.11861"
                        y3="1.42417"
                        z3="0.47791"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.83878"
                        y3="-0.59338"
                        z3="-0.85698"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.71852"
                        y3="-0.01252"
                        z3="-0.53993"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5431"
                        y3="-0.44077"
                        z3="0.5911"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.78067"
                        y3="-1.21297"
                        z3="0.58753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51475"
                        y3="-0.84071"
                        z3="-0.53915"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49732"
                        y3="1.22643"
                        z3="-0.50901"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.04904"
                        y3="-0.53779"
                        z3="1.56901"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.33629"
                        y3="-1.06422"
                        z3="1.52669"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.62686"
                        y3="-2.29221"
                        z3="0.41053"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.88077"
                        y3="-1.86891"
                        z3="-0.36484"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.98855"
                        y3="-0.80439"
                        z3="-1.51469"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.30484"
                        y3="1.66112"
                        z3="0.09634"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.40237"
                        y3="1.73635"
                        z3="-1.47822"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.42339"
                        y3="0.9332"
                        z3="-0.64238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</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/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/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-2164.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=000022147-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000022147</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000202 0.000070 0.049961 0.017618</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.312472e-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">458.4205966515</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="-0.118605"
                                 y3="1.424173"
                                 z3="0.477905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.838775"
                                 y3="-0.593383"
                                 z3="-0.856979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.718518"
                                 y3="-0.01252"
                                 z3="-0.539926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.543097"
                                 y3="-0.440771"
                                 z3="0.591098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.780667"
                                 y3="-1.212972"
                                 z3="0.587528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.514748"
                                 y3="-0.84071"
                                 z3="-0.539145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.497322"
                                 y3="1.226431"
                                 z3="-0.509012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.04904"
                                 y3="-0.53779"
                                 z3="1.569007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.33629"
                                 y3="-1.064217"
                                 z3="1.526688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.626859"
                                 y3="-2.292213"
                                 z3="0.410529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.880773"
                                 y3="-1.868907"
                                 z3="-0.364836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.988554"
                                 y3="-0.804387"
                                 z3="-1.514688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.304844"
                                 y3="1.661116"
                                 z3="0.096338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.402373"
                                 y3="1.736348"
                                 z3="-1.478224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.423394"
                                 y3="0.933203"
                                 z3="-0.642383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.111878 0.000000 3.140002 4.605089 0.000000 1.915991 2.791690 2.488990 0.000000 2.788412 1.894752 3.867368 1.532533 0.000000 2.848386 3.377618 1.461151 1.543213 2.583970 0.000000 1.903767 1.883984 4.394231 2.855366 2.768877 3.653292 0.000000 2.430126 3.771999 2.740559 1.105304 2.183346 2.180126 3.730228 0.000000 3.067369 2.481138 4.671020 2.190002 1.101302 3.527894 3.068725 2.443095 0.000000 3.791013 2.441586 4.158355 2.197553 1.104421 2.755943 3.739534 2.688626 1.804737 0.000000 3.828815 3.962853 2.044174 2.177788 2.901812 1.105236 4.584041 2.490663 3.817707 2.658683 0.000000 3.113474 2.910480 2.137753 2.182884 2.777840 1.109001 3.363805 3.095789 3.836975 2.920556 1.803169 0.000000 2.464719 2.491746 5.332922 3.574001 3.290101 4.610017 1.098859 4.272292 3.226676 4.306177 5.494828 4.418210 0.000000 2.497452 2.450314 4.573914 3.578658 3.654085 4.004084 1.099274 4.524019 4.108166 4.516427 5.001654 3.489011 1.816414 0.000000 2.609243 4.532395 0.995986 2.635298 4.047809 1.995761 3.933927 2.990471 4.778052 4.562453 2.867628 2.416382 4.840641 3.997520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8OS2</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="-0.258112"
                                 y3="1.459006"
                                 z3="0.355384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.800135"
                                 y3="-0.723884"
                                 z3="-0.470687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.770434"
                                 y3="-0.172871"
                                 z3="-0.58527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.682272"
                                 y3="-0.366132"
                                 z3="0.755364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641271"
                                 y3="-1.105669"
                                 z3="0.97892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.566654"
                                 y3="-0.968811"
                                 z3="-0.356459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.42673"
                                 y3="1.122714"
                                 z3="-0.464703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.258291"
                                 y3="-0.303445"
                                 z3="1.696623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.1258"
                                 y3="-0.789899"
                                 z3="1.916143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.505221"
                                 y3="-2.201678"
                                 z3="0.97868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.940359"
                                 y3="-1.958175"
                                 z3="-0.035442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.970368"
                                 y3="-1.090561"
                                 z3="-1.283554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.185847"
                                 y3="1.667475"
                                 z3="0.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.401187"
                                 y3="1.458383"
                                 z3="-1.511162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.472385"
                                 y3="0.746308"
                                 z3="-0.826651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,7,4,3,2,1/rA:15SSOCCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5907412 1.3846078 1.1031639</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= 2211 NPrTT= 10322 LenC2= 2122 LenP2D= 7186.</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= 102 RedAO= T EigKep= 6.46D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15.</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">-1027.96918949506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.97793305128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008743556228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09357563739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115642586107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09631222963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002736592243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09884771577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002535486138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09897248474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124768964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09899128783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018803098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908470890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093421062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908477862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908482491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908492172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908492474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908492485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908492486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09908492486</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">-1028.09908492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024805811509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.350446606744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.391211136593e+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=14774687.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51184 IEndB=       51184 NGot=   939524096 MDV=   925673282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673282 LenY=   925662437</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=   5253 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523840 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=14762408.</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= 5253 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 4.95D-15 2.08D-09 XBig12= 1.12D+02 3.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 1.68D+01 6.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 1.19D-01 5.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 4.34D-05 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 3.49D-09 8.22D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 4.40D-13 8.52D-08.</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 209 with 48 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 75.19 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">81.800 0.966 82.654 -8.301 -4.989 61.110</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">138.370 -1.070 158.189 -27.068 -10.782 106.926</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">PT259S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T20:02:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-88.09647 -88.09592 -18.75600 -9.95954 -9.95557 -9.95019 -9.94974 -7.69700 -7.69660 -5.72056 -5.72031 -5.71573 -5.71565 -5.70589 -5.70486 -0.92613 -0.78713 -0.70246 -0.68013 -0.61770 -0.55197 -0.52808 -0.46550 -0.43002 -0.41217 -0.40488 -0.39407 -0.36705 -0.34799 -0.33663 -0.31662 -0.28498 -0.27096 -0.22662 -0.20994 -0.20193</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.04833 -0.00385 0.01108 0.02524 0.06004 0.08577 0.11318 0.12044 0.12559 0.13005 0.15242 0.16534 0.18153 0.20128 0.21176 0.24569 0.25988 0.28297 0.28735 0.29458 0.30611 0.33848 0.35442 0.37277 0.40169 0.40762 0.43717 0.49587 0.53338 0.57735 0.58664 0.60571 0.62748 0.66848 0.67598 0.75986 0.79277 0.83744 0.88331 0.91850 0.93245 0.94980 1.02292 1.04051 1.07883 1.09506 1.11483 1.13212 1.19935 1.24209 1.63684 5.11645 5.12449 5.14057 5.14818 5.17033 5.21643 7.33837 7.40707 22.44152 22.50558 22.57427 22.61355 41.48703 191.56967 191.64642</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.188155 0.211088 -0.431490 -0.477036 -0.653599 -0.251938 -0.825584 0.306212 0.290056 0.270725 0.218112 0.216178 0.306310 0.294889 0.337923</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S S O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.188155 0.211088 -0.093568 -0.170824 -0.092818 0.182352 -0.224385</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">7.40425210e-01 -6.95157513e-02 3.42607022e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.17999995e+01 9.66176141e-01 8.26538016e+01 -8.30145448e+00 -4.98918703e+00 6.11098819e+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">-9.7855 0.0020 0.0031 0.0035 8.9482 16.4512 45.9434 103.6783 150.9771</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">45.6361 103.6628 150.9614 222.8282 319.5876 376.9866 429.8469 467.6339 536.1283 591.0537 637.2911 669.5850 674.8868 841.5561 856.7732 963.3921 1002.2495 1007.1999 1046.9158 1081.4748 1142.2531 1175.7590 1183.6209 1204.7748 1259.0883 1290.1079 1330.1853 1371.4630 1430.6932 1436.8972 1466.4822 2980.0900 3025.4509 3042.4648 3053.5933 3063.1587 3105.6104 3141.2120 3476.9344</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">2.9032 3.9689 4.7276 3.7725 2.4392 9.0743 4.7132 1.1298 5.6970 5.0060 6.6907 3.8757 7.3327 1.5177 1.5848 1.5604 4.1392 2.3285 1.5507 1.0482 1.0942 1.3773 1.4412 1.1549 1.2503 1.3064 1.2122 1.2257 1.0877 1.0774 1.0826 1.0616 1.0584 1.0856 1.0534 1.0997 1.1078 1.1137 1.0649</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0036 0.0251 0.0635 0.1104 0.1468 0.7598 0.5131 0.1456 0.9648 1.0304 1.6010 1.0238 1.9678 0.6333 0.6854 0.8533 2.4497 1.3917 1.0014 0.7223 0.8411 1.1218 1.1896 0.9877 1.1678 1.2811 1.2637 1.3583 1.3118 1.3107 1.3718 5.5546 5.7082 5.9207 5.7871 6.0792 6.2949 6.4745 7.5850</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">4.1048 8.7552 2.3329 2.3046 0.1995 0.9804 2.3133 164.1021 3.7610 8.1349 4.5450 8.4299 2.1690 5.2219 9.8335 41.2661 36.3285 16.3143 19.6594 2.3570 25.7994 7.8070 0.7656 0.4309 3.8713 15.8449 25.1779 28.7357 11.8407 2.5044 5.0895 33.1106 15.5516 2.3617 27.2948 25.4865 8.6133 4.5202 6.6417</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">16 16 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.03 -0.01 0.12 0.03 -0.01 0.06 0.03 0.03 -0.06 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.03 0.03 -0.07 -0.17 -0.03 -0.27 -0.05 -0.05 -0.03 -0.05 0.00 0.04 0.00 0.00 0.02 0.04 0.01 -0.13 0.06 0.08 -0.06 -0.08 0.19 -0.59 -0.48 -0.28 -0.34 0.04 0.07 0.08 0.04 0.01 -0.05 0.11 0.00 0.09 -0.22 -0.08 0.22 -0.02 0.00 -0.13 -0.06 -0.03 -0.05 -0.02 0.09 -0.16 0.05 0.00 -0.01 -0.08 -0.02 -0.16 -0.15 -0.08 0.01 -0.08 -0.03 -0.11 0.21 -0.06 -0.36 -0.13 0.43 -0.28 0.02 0.05 -0.03 0.06 -0.06 -0.03 -0.44 0.00 0.26 -0.07 -0.10 -0.09 0.16 0.07 0.07 0.02 0.25 0.05 0.00 -0.09 0.00 0.01 -0.11 -0.09 -0.18 -0.05 0.12 -0.04 0.03 -0.03 0.12 -0.06 0.07 -0.05 -0.27 -0.01 0.01 -0.11 -0.28 -0.44 0.10 0.28 -0.25 -0.34 0.11 -0.11 0.15 -0.05 -0.06 -0.03 -0.05 0.28 0.14 -0.03 0.13 0.06 0.07 0.04 0.04 0.01 -0.14 -0.16 -0.13 -0.05 0.08 0.00 -0.10 -0.06 -0.11 -0.14 -0.08 0.14 0.06 0.04 -0.03 0.06 0.14 0.06 -0.10 -0.28 -0.04 -0.19 -0.05 -0.32 -0.16 0.02 0.43 -0.14 -0.37 0.18 0.10 0.07 -0.10 -0.01 0.00 -0.04 -0.16 -0.19 -0.27 0.03 -0.06 0.06 0.04 -0.01 -0.03 -0.10 0.04 -0.04 -0.05 -0.05 -0.08 0.07 0.19 0.07 -0.14 -0.06 -0.04 0.05 -0.01 0.01 -0.04 -0.05 -0.08 0.02 0.64 -0.05 0.32 0.16 0.46 -0.21 0.00 0.04 -0.20 -0.16 -0.07 0.03 -0.02 0.04 0.03 0.04 0.03 -0.03 0.01 -0.05 0.22 -0.11 -0.07 -0.27 0.21 0.10 0.12 0.02 0.13 -0.04 -0.16 -0.12 -0.10 -0.05 0.10 0.00 -0.21 -0.11 0.10 0.15 -0.07 -0.23 0.05 -0.25 -0.21 -0.06 0.16 0.08 -0.07 -0.05 -0.10 -0.15 -0.04 -0.11 -0.28 -0.16 0.13 0.20 -0.16 0.06 0.03 -0.11 0.29 0.02 0.30 -0.05 0.20 0.06 0.02 -0.09 0.01 0.15 0.01 0.14 0.00 -0.02 -0.24 -0.05 0.03 -0.09 -0.02 -0.24 -0.07 -0.02 -0.01 0.03 -0.10 -0.04 -0.29 -0.12 0.07 -0.07 -0.10 0.03 -0.01 -0.11 -0.10 0.26 -0.22 -0.55 -0.16 0.00 -0.06 0.04 0.02 -0.01 0.02 0.35 -0.03 0.22 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 0.02 0.07 0.03 0.01 -0.03 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.04 0.01 0.01 -0.03 -0.03 -0.02 0.00 -0.03 -0.25 -0.96 0.01 0.19 -0.04 -0.07 -0.01 0.06 -0.15 0.03 -0.09 0.14 -0.28 0.06 0.30 -0.20 0.09 -0.10 -0.01 -0.06 -0.03 0.04 0.01 0.21 -0.25 0.10 0.24 -0.13 0.10 0.47 -0.22 0.11 -0.20 -0.03 -0.21 -0.14 0.06 -0.09 0.05 0.01 -0.07 0.02 -0.09 -0.04 -0.14 0.00 -0.18 -0.02 -0.09 0.02 -0.11 -0.02 0.12 -0.05 -0.01 -0.05 0.27 0.19 -0.21 0.21 0.08 -0.19 0.03 0.08 0.03 -0.06 -0.03 0.04 0.38 0.01 -0.13 0.09 -0.07 -0.08 -0.02 0.11 -0.21 0.03 0.21 0.43 -0.20 -0.24 -0.08 -0.08 -0.02 0.05 0.00 -0.09 0.03 -0.16 0.11 0.27 0.17 0.03 -0.08 0.05 0.07 -0.04 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.50 -0.23 0.28 -0.05 0.08 -0.05 0.01 0.11 -0.03 -0.01 0.00 0.13 0.00 0.01 0.04 -0.02 -0.06 -0.02 -0.39 -0.29 0.18 -0.37 -0.15 0.31 0.01 0.00 0.02 0.02 0.03 -0.01 -0.04 0.03 0.08 0.05 -0.01 0.02 -0.15 -0.13 0.12 0.04 0.17 -0.34 -0.01 -0.01 0.04 0.05 -0.17 -0.01 0.11 -0.27 0.28 -0.01 0.25 -0.33 0.24 0.14 -0.20 0.02 -0.13 -0.30 0.19 0.26 0.12 0.04 -0.12 -0.04 0.04 -0.18 -0.01 0.10 -0.07 -0.14 -0.09 0.04 0.05 0.00 0.21 -0.04 -0.02 0.01 0.00 0.06 0.07 -0.06 0.01 -0.08 0.17 -0.01 -0.01 -0.04 0.22 -0.56 -0.08 -0.05 0.03 -0.12 0.01 -0.19 0.20 -0.01 -0.07 -0.05 -0.02 0.05 0.13 -0.12 -0.14 -0.09 0.04 -0.39 -0.02 0.21 -0.41 -0.04 -0.02 0.01 0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.04 -0.06 -0.07 -0.10 -0.04 0.03 0.08 0.05 0.06 0.00 0.10 0.06 -0.04 -0.02 -0.07 0.38 -0.20 0.12 -0.11 0.41 0.03 0.11 0.16 0.01 -0.04 0.05 0.18 0.32 -0.35 -0.36 -0.36 -0.01 -0.11 0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.06 0.05 0.06 0.09 0.03 -0.02 -0.09 -0.06 0.05 0.00 0.12 -0.06 0.01 0.02 0.14 -0.32 0.12 -0.18 0.11 -0.31 -0.03 -0.11 -0.14 -0.01 0.02 -0.07 0.20 0.33 -0.38 -0.45 -0.35 0.02 0.10 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.05 0.04 -0.02 0.06 0.10 -0.01 -0.02 -0.08 -0.03 -0.02 -0.14 0.03 -0.01 0.00 -0.01 0.24 0.22 0.09 0.14 0.19 -0.21 -0.15 -0.06 0.36 0.17 -0.33 -0.37 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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      </module>
   </module>
</module>
