<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="2.6094" y3="2.2187" z3="0.1420"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.6095"
                        y3="2.2187"
                        z3="-0.1420"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.3853"
                        y3="-0.5920"
                        z3="-0.1981"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.3853"
                        y3="-0.5920"
                        z3="0.1981"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7080"
                        y3="-1.7512"
                        z3="0.2717"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7080"
                        y3="-1.7512"
                        z3="-0.2717"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7215"
                        y3="-0.5396"
                        z3="0.2818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7216"
                        y3="-0.5396"
                        z3="-0.2818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.4405"
                        y3="0.6641"
                        z3="-0.3068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4404"
                        y3="0.6641"
                        z3="0.3068"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2343"
                        y3="-2.6522"
                        z3="-0.0621"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6844"
                        y3="-1.7283"
                        z3="1.3674"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2343"
                        y3="-2.6522"
                        z3="0.0621"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6845"
                        y3="-1.7282"
                        z3="-1.3674"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.7211"
                        y3="-0.4907"
                        z3="1.3778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.2532"
                        y3="-1.4503"
                        z3="-0.0193"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7209"
                        y3="-0.4896"
                        z3="-1.3776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2532"
                        y3="-1.4504"
                        z3="0.0187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4441"
                        y3="0.6026"
                        z3="-1.3996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4761"
                        y3="0.7010"
                        z3="0.0434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.4461"
                        y3="0.6022"
                        z3="1.3996"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4755"
                        y3="0.7013"
                        z3="-0.0452"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7795"
                        y3="2.1078"
                        z3="1.4677"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4311"
                        y3="1.9344"
                        z3="0.4321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.19299999999993</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/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/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-6192.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=000084733.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">000084733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 23 10 24 5 7 6 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.819 1.3412 1.819 1.3413 1.4224 1.4207 1.4224 1.4208 1.5167 1.0955 1.0962 1.0955 1.0962 1.5206 1.0971 1.0967 1.5205 1.0969 1.0966 1.0945 1.0938 1.0946 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 10 5 6 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 7 8 6 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">96.6188 96.5784 111.4895 111.4901 109.0397 109.9292 108.8667 109.837 109.7563 109.3948 109.0397 109.9292 108.8595 109.837 109.7615 109.3967 110.0686 109.8007 109.4271 110.5841 108.7731 108.1478 110.063 109.785 109.4361 110.5434 108.8003 108.1751 111.4059 107.2088 108.95 110.0928 110.514 108.5682 111.4153 107.2804 108.8912 110.1311 110.4666 108.5569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">23 23 23 24 24 24 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 9 10 10 10 5 5 5 7 7 7 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 19 20 8 21 22 6 11 12 9 15 16 5 13 14 10 17 18 4 13 14 4 13 14 4 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">62.2806 -177.2085 -59.8987 -60.2255 60.3838 177.6885 179.9962 -59.5412 60.2726 176.55 -61.4877 57.0676 179.9975 -59.5399 60.2719 176.5523 -61.5501 57.0344 -60.8865 178.5942 58.2793 178.5942 58.075 -62.24 58.2848 -62.2344 177.4506 59.785 -59.016 -178.9431 -61.7113 179.4877 59.5606 179.6648 60.8637 -59.0634 59.7884 -59.1329 -179.0405 -61.6577 179.421 59.5134 179.6925 60.7711 -59.1364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 21986 LenC2= 4233 LenP2D= 13528.</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= 144 RedAO= T EigKep= 4.04D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 13 out of a maximum of 118</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="66">0.00172 0.00268 0.00352 0.00508 0.00603 0.00930 0.01247 0.01449 0.02375 0.04518 0.05054 0.05295 0.05395 0.05514 0.05697 0.05881 0.05974 0.06005 0.06057 0.06320 0.07442 0.10665 0.11017 0.11094 0.11240 0.11369 0.11666 0.13388 0.13579 0.13631 0.13900 0.14203 0.14561 0.15951 0.16307 0.19910 0.22001 0.22249 0.22388 0.22890 0.23919 0.24544 0.25211 0.26161 0.26454 0.28030 0.29518 0.30732 0.30882 0.32341 0.33972 0.34050 0.34059 0.34107 0.34136 0.34174 0.34257 0.34295 0.34379 0.34433 0.34761 0.36266 0.41572 0.42247 0.42733 0.42902</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04134621D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100817 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">3.58152 2.62131 3.57620 2.62445 2.77040 2.75719 2.76441 2.77391 2.87688 2.10339 2.10031 2.10301 2.09916 2.88684 2.10417 2.10958 2.88584 2.09914 2.10395 2.08255 2.08407 2.08341 2.08380 1.67662 1.67193 1.97609 2.00029 1.87779 1.92476 1.93274 1.92582 1.90570 1.89711 1.87117 1.93129 1.93128 1.92188 1.90995 1.89825 1.89112 1.92956 1.92403 1.93809 1.89909 1.88193 1.86103 1.92997 1.91795 1.92281 1.93111 1.90098 2.00270 1.81951 1.89159 1.91913 1.92680 1.89925 1.95621 1.90496 1.83893 1.92363 1.93211 1.90574 1.18655 -2.99663 -0.97568 -0.87174 1.26427 -2.97435 2.88917 -1.29279 0.80776 -3.05694 -0.92935 1.14979 2.88803 -1.29899 0.80634 -2.75690 -0.66655 1.43263 -1.32345 2.85757 0.77190 2.85918 0.75702 -1.32865 0.77515 -1.32701 2.87051 1.16115 -0.88287 -2.97864 -0.96121 -3.00522 1.18219 -3.02990 1.20927 -0.88650 1.17307 -0.95230 -3.06250 -0.92192 -3.04728 1.12570 -3.02497 1.13285 -0.97736</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">-0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00007 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00007 -0.00007 -0.00014 -0.00018 -0.00018 -0.00016 -0.00012 -0.00016 0.00006 0.00002 0.00003 0.00020 0.00021 0.00022 -0.00034 -0.00031 -0.00031 -0.00030 -0.00026 -0.00026 -0.00029 -0.00026 -0.00025 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00005 -0.00005 -0.00004 -0.00013 0.00004 -0.00005 0.00007 0.00003 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00012 0.00001 0.00002 -0.00003 -0.00007 -0.00002 0.00008 -0.00001 0.00006 0.00008 -0.00002 -0.00008 0.00004 -0.00008 0.00006 -0.00006 0.00002 0.00005 -0.00004 0.00001 0.00003 0.00023 0.00004 -0.00018 0.00002 -0.00011 0.00000 -0.00005 0.00008 0.00005 -0.00001 -0.00005 -0.00001 0.00007 0.00001 -0.00007 0.00012 -0.00009 -0.00006 -0.00002 -0.00001 0.00004 0.00016 0.00037 0.00027 -0.00072 -0.00068 -0.00067 -0.00046 -0.00054 -0.00045 -0.00007 0.00001 0.00002 0.00076 0.00095 0.00086 -0.00028 -0.00032 -0.00037 -0.00022 -0.00027 -0.00031 -0.00033 -0.00038 -0.00043 -0.00035 -0.00040 -0.00035 -0.00030 -0.00036 -0.00031 -0.00032 -0.00037 -0.00032 -0.00001 -0.00015 -0.00011 -0.00021 -0.00035 -0.00030 -0.00015 -0.00030 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">-0.00005 -0.00007 -0.00004 -0.00014 0.00005 -0.00005 0.00006 0.00004 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00010 0.00000 0.00004 0.00000 0.00007 0.00008 -0.00004 -0.00006 0.00002 -0.00007 0.00006 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00025 0.00005 -0.00019 0.00002 -0.00013 0.00001 -0.00004 0.00009 0.00003 0.00000 -0.00006 -0.00001 0.00007 -0.00001 -0.00003 0.00012 -0.00009 -0.00006 -0.00004 -0.00001 0.00004 0.00010 0.00029 0.00020 -0.00086 -0.00087 -0.00085 -0.00062 -0.00066 -0.00062 -0.00001 0.00004 0.00005 0.00096 0.00116 0.00108 -0.00062 -0.00063 -0.00068 -0.00052 -0.00053 -0.00058 -0.00062 -0.00064 -0.00068 -0.00032 -0.00041 -0.00036 -0.00031 -0.00039 -0.00035 -0.00030 -0.00038 -0.00034 -0.00001 -0.00012 -0.00007 -0.00023 -0.00035 -0.00029 -0.00017 -0.00028 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">3.58147 2.62124 3.57616 2.62431 2.77044 2.75713 2.76446 2.77396 2.87691 2.10334 2.10030 2.10297 2.09915 2.88686 2.10417 2.10958 2.88587 2.09911 2.10393 2.08253 2.08407 2.08341 2.08380 1.67657 1.67187 1.97610 2.00028 1.87779 1.92465 1.93274 1.92586 1.90569 1.89717 1.87125 1.93125 1.93122 1.92190 1.90988 1.89831 1.89113 1.92957 1.92405 1.93805 1.89907 1.88196 1.86128 1.93002 1.91776 1.92282 1.93097 1.90099 2.00266 1.81960 1.89162 1.91913 1.92674 1.89924 1.95628 1.90495 1.83889 1.92375 1.93202 1.90568 1.18651 -2.99664 -0.97564 -0.87164 1.26456 -2.97415 2.88832 -1.29365 0.80691 -3.05756 -0.93001 1.14918 2.88802 -1.29895 0.80639 -2.75594 -0.66539 1.43371 -1.32407 2.85694 0.77123 2.85866 0.75649 -1.32923 0.77452 -1.32764 2.86983 1.16082 -0.88328 -2.97900 -0.96152 -3.00562 1.18185 -3.03021 1.20888 -0.88684 1.17306 -0.95242 -3.06257 -0.92215 -3.04763 1.12541 -3.02514 1.13257 -0.97758</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">0.000055 0.000011 0.003784 0.001008</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">-5.672383e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">9 23 10 24 5 7 6 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8953 1.3871 1.8924 1.3888 1.466 1.459 1.4629 1.4679 1.5224 1.1131 1.1114 1.1129 1.1108 1.5276 1.1135 1.1163 1.5271 1.1108 1.1134 1.102 1.1028 1.1025 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 10 5 6 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 7 8 6 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">96.063 95.7944 113.2215 114.608 107.5894 110.2804 110.738 110.3412 109.1884 108.6961 107.2099 110.6548 110.6542 110.1158 109.4318 108.7616 108.3533 110.5557 110.2389 111.0443 108.81 107.8269 106.6293 110.5792 109.8906 110.1687 110.6442 108.9181 114.7461 104.2505 108.3802 109.9583 110.3975 108.8192 112.0828 109.1463 105.3628 110.2156 110.7018 109.1906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">23 23 23 24 24 24 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 9 9 10 10 10 5 5 5 7 7 7 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">7 19 20 8 21 22 6 11 12 9 15 16 5 13 14 10 17 18 4 13 14 4 13 14 4 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">67.9844 -171.6944 -55.9024 -49.9472 72.4375 -170.4176 165.5374 -74.0712 46.2813 -175.1498 -53.248 65.8782 165.472 -74.4264 46.1998 -157.959 -38.1902 82.0835 -75.8284 163.727 44.2269 163.8187 43.3741 -76.126 44.4126 -76.032 164.4679 66.5288 -50.5847 -170.6634 -55.0731 -172.1866 67.7347 -173.6008 69.2858 -50.7929 67.212 -54.5626 -175.4683 -52.8219 -174.5964 64.4978 -173.3181 64.9074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.6094" y3="2.2187" z3="0.1420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.6095"
                                 y3="2.2187"
                                 z3="-0.1420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.3853"
                                 y3="-0.5920"
                                 z3="-0.1981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.3853"
                                 y3="-0.5920"
                                 z3="0.1981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7080"
                                 y3="-1.7512"
                                 z3="0.2717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7080"
                                 y3="-1.7512"
                                 z3="-0.2717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.7215"
                                 y3="-0.5396"
                                 z3="0.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7216"
                                 y3="-0.5396"
                                 z3="-0.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.4405"
                                 y3="0.6641"
                                 z3="-0.3068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.4404"
                                 y3="0.6641"
                                 z3="0.3068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.2343"
                                 y3="-2.6522"
                                 z3="-0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.6844"
                                 y3="-1.7283"
                                 z3="1.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2343"
                                 y3="-2.6522"
                                 z3="0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6845"
                                 y3="-1.7282"
                                 z3="-1.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.7211"
                                 y3="-0.4907"
                                 z3="1.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.2532"
                                 y3="-1.4503"
                                 z3="-0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.7209"
                                 y3="-0.4896"
                                 z3="-1.3776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2532"
                                 y3="-1.4504"
                                 z3="0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4441"
                                 y3="0.6026"
                                 z3="-1.3996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.4761"
                                 y3="0.7010"
                                 z3="0.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.4461"
                                 y3="0.6022"
                                 z3="1.3996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4755"
                                 y3="0.7013"
                                 z3="-0.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7795"
                                 y3="2.1078"
                                 z3="1.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4311"
                                 y3="1.9344"
                                 z3="0.4321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.19299999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1462862 0.4563445 0.3359991</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="95">0.02120 0.04012 0.04193 0.05284 0.07119 0.08135 0.09227 0.10513 0.11757 0.11945 0.12827 0.14332 0.14991 0.16456 0.17223 0.18063 0.18462 0.18685 0.19037 0.19965 0.20221 0.20556 0.21955 0.23819 0.28193 0.28613 0.29420 0.30031 0.30154 0.32143 0.32472 0.34296 0.34967 0.35726 0.38207 0.39482 0.41454 0.46021 0.46535 0.47753 0.50578 0.52118 0.53299 0.56575 0.57504 0.59441 0.60173 0.61189 0.69194 0.76915 0.77928 0.83292 0.84059 0.86030 0.89186 0.89617 0.91305 0.91847 0.94121 0.95670 0.96288 0.98101 1.02021 1.02804 1.03955 1.08137 1.10110 1.10881 1.15488 1.15754 1.18808 1.20955 1.22611 1.26270 1.31191 1.74921 1.80001 5.13232 5.14258 5.16396 5.17571 5.17721 5.18915 7.34388 7.36169 22.48052 22.51444 22.53433 22.58174 22.61233 22.63310 41.54281 41.54728 191.57301 191.59274</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dictRef="g:totaloccup"
                             rows="144">0.74100 1.22743 0.97630 1.01002 1.07317 0.86091 1.80853 1.79807 1.79145 0.20988 0.21147 0.21150 0.82437 0.69116 0.62142 0.88387 0.60790 0.40636 0.74098 1.22747 0.97591 1.01052 1.06272 0.87248 1.79332 1.79736 1.80801 0.21115 0.21163 0.20999 0.64498 0.68183 0.81762 0.44652 0.59834 0.90234 1.13230 0.85942 0.94173 0.90113 1.02091 1.14614 1.28108 0.18745 0.31587 0.43421 1.13228 0.85947 0.93830 0.89931 1.02571 1.14477 1.28395 0.19361 0.32881 0.43952 1.17433 0.81414 0.74839 0.58399 0.87912 0.80908 0.93764 0.06487 0.08621 0.16435 1.17433 0.81414 0.74854 0.58428 0.87685 0.80738 0.94050 0.06327 0.08218 0.16409 1.17435 0.81419 0.74817 0.54892 0.75662 0.93101 0.92841 0.02875 0.10297 0.15377 1.17435 0.81420 0.74801 0.54802 0.74990 0.92998 0.93646 0.02648 0.08987 0.15909 1.17424 0.81420 0.71456 0.79491 0.91685 0.82279 0.94751 0.19892 0.09451 0.28171 1.17423 0.81420 0.71499 0.78983 0.91744 0.82644 0.94407 0.22411 0.09877 0.25672 0.52077 0.29916 0.51913 0.28190 0.52062 0.29866 0.51832 0.27687 0.52058 0.28565 0.52213 0.28623 0.51822 0.27000 0.52246 0.29484 0.51038 0.20629 0.51289 0.23067 0.51244 0.21776 0.51140 0.22690 0.51665 0.40341 0.50713 0.35238</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3559 -5.3785 1.4580</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7352</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.3721 -82.4116 -74.7151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0296 2.6549 3.6591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7941 -8.2453 -0.5488 3.0296 2.6549 3.6591</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.2444 -133.4032 -2.4231 6.2643 -64.6304 4.0070 7.7341 -28.8797 6.0101 2.3616</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2727.0953 -1322.2440 -151.1676 4.1756 -6.5881 9.7533 7.8993 -25.1375 -2.9511 -810.3359 -501.4106 -232.6125 12.8437 4.6818 16.2930</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="2.129776"
                                 y3="2.357238"
                                 z3="0.135957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.911704"
                                 y3="2.153915"
                                 z3="-0.244103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.366405"
                                 y3="-0.787112"
                                 z3="-0.356657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.475899"
                                 y3="-0.941971"
                                 z3="0.416801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.686282"
                                 y3="-1.965848"
                                 z3="0.188563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.74204"
                                 y3="-1.957549"
                                 z3="-0.338192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6232"
                                 y3="-0.483965"
                                 z3="0.319631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.765515"
                                 y3="-0.557513"
                                 z3="-0.169537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.172915"
                                 y3="0.822635"
                                 z3="-0.249863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.102964"
                                 y3="0.824801"
                                 z3="0.384936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.210406"
                                 y3="-2.895008"
                                 z3="-0.129041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.666238"
                                 y3="-1.93002"
                                 z3="1.299241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.206129"
                                 y3="-2.959783"
                                 z3="-0.201732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.735016"
                                 y3="-1.711573"
                                 z3="-1.421421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.466595"
                                 y3="-0.40626"
                                 z3="1.419302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.366012"
                                 y3="-1.297002"
                                 z3="0.136815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.694736"
                                 y3="-0.518953"
                                 z3="-1.277425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.54722"
                                 y3="-1.296815"
                                 z3="0.116716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.189465"
                                 y3="0.775633"
                                 z3="-1.350773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.198894"
                                 y3="0.999046"
                                 z3="0.114152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.078455"
                                 y3="0.809585"
                                 z3="1.487052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.102905"
                                 y3="1.146088"
                                 z3="0.049012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.38329"
                                 y3="2.367648"
                                 z3="1.499692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.749894"
                                 y3="1.460184"
                                 z3="0.068476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.19299999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.064400 0.000000 3.272972 4.405487 0.000000 4.895360 3.195501 2.949731 0.000000 4.558017 4.889702 1.466032 2.403216 0.000000 5.204761 4.275641 2.411598 1.462861 1.522381 0.000000 2.889574 5.276511 1.459040 4.125752 2.442296 3.732160 0.000000 5.705521 2.843659 4.142523 1.467892 3.745203 2.466373 5.411372 0.000000 1.895258 5.256015 2.422017 5.016946 3.761808 4.802509 1.527649 6.097229 0.000000 5.458198 1.892441 4.808688 2.402048 4.710061 3.719993 5.874188 1.527123 6.307902 0.000000 5.338685 5.937377 2.125881 3.365790 1.113067 2.175918 2.830269 4.612318 4.205581 5.718944 0.000000 4.677153 5.070130 2.130368 2.518669 1.111437 2.159905 2.623054 3.977186 4.032401 4.757297 1.807571 0.000000 6.285937 5.162319 3.370820 2.127657 2.172891 1.112867 4.589690 2.864196 5.786624 4.273785 2.418496 2.611338 0.000000 5.214181 4.208643 2.530676 2.126090 2.162589 1.110828 3.976921 2.649905 4.802778 3.911943 2.618288 3.068099 1.807655 0.000000 3.065509 5.337689 2.123558 4.103079 2.667686 3.973741 1.113481 5.470125 2.189791 5.797018 3.188926 2.361683 4.757849 4.474803 0.000000 3.857688 6.317295 2.121775 4.862977 2.762424 4.187845 1.116343 6.183552 2.163254 6.812581 2.696468 3.006780 4.876876 4.406631 1.801984 0.000000 5.791895 2.970711 4.172840 2.129533 3.959029 2.600912 5.552681 1.110816 6.106150 2.176182 4.713233 4.463907 3.054622 2.298604 5.824464 6.272010 0.000000 6.751353 3.835707 4.962620 2.122813 4.286643 2.917627 6.227037 1.113361 7.055967 2.184162 5.024901 4.421826 2.889217 3.232086 6.217379 6.913261 1.809814 0.000000 2.415529 5.398732 2.598843 5.276372 4.018855 4.894112 2.167370 6.215656 1.102037 6.527615 4.345447 4.550803 5.881740 4.646798 3.097213 2.557324 6.025376 7.199409 0.000000 2.475159 6.229084 3.381570 6.005200 4.597236 5.775716 2.173558 7.141873 1.102842 7.308954 4.914658 4.739570 6.707189 5.835144 2.584407 2.442548 7.194647 8.079188 1.793005 0.000000 5.598782 2.483029 5.070058 2.604145 4.854107 4.055537 5.961964 2.170524 6.488195 1.102494 5.893225 4.643644 4.534945 4.506347 5.677187 6.913176 3.091050 2.556264 6.880496 7.408142 0.000000 6.349863 2.429608 5.815082 3.375857 5.713137 4.591067 6.926095 2.176839 7.289136 1.102702 6.677832 5.811216 5.031138 4.655220 6.888092 7.858824 2.552398 2.506221 7.434735 8.303356 1.797412 0.000000 1.387137 4.640418 3.799026 5.198035 4.835089 5.643831 3.095448 6.152486 2.464045 5.807068 5.632405 4.632321 6.645321 5.907350 2.776323 4.031481 6.467704 7.107170 3.362972 2.662557 5.679646 6.757766 0.000000 3.016913 1.388802 3.116056 2.533528 3.716816 3.441852 3.901354 2.861901 3.987009 2.457803 4.780115 3.874751 4.451659 3.504292 3.956533 4.954537 3.083966 3.927901 4.242809 4.970437 2.803183 3.367746 3.562122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0128104 0.5721119 0.3804589</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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 21986 LenC2= 4276 LenP2D= 13654.</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= 144 RedAO= T EigKep= 4.87D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-1182.72471110488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.75734807431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032636969428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86513028092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107782206616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86928566093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004155380008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87773641101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008450750080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87791932978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182918771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87793339378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014063996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792327369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010120091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792339439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792339317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792342738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792342834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792342838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87792342839</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">-1182.87792343</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">1.179727178542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.241105416764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.156546401402e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.33463224e-01 -2.11605829e+00 5.73634583e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013170714 0.030438950 -0.018226189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009812268 0.032297010 -0.017224453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007310727 0.016261016 -0.019957377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007908393 0.016866229 0.021660775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012975531 -0.002891201 0.003356515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014124912 -0.002121324 -0.003804120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013588645 0.001571069 -0.001556402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018231227 0.001102617 -0.002889266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002761104 -0.014481061 0.000559156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580552 -0.015368571 0.008333210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380915 -0.012687252 -0.001755066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001786086 -0.003852939 0.011613136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003628590 -0.012107812 0.001923228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595748 -0.003500292 -0.011111062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002700067 0.000315526 0.012210669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008413520 -0.010941364 -0.001517734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002197929 0.001515486 -0.010726626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008031668 -0.011132366 0.002080028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070441 0.001418713 -0.004511237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006289462 -0.002842517 0.001047412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002729267 -0.004262362 0.005876050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003419229 0.002275939 -0.003301748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150822 -0.002132722 0.021035065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017869537 -0.005740771 0.006886036</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032297010</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010658626</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">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">-1182.89524035882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89527570269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035343874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89527591733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554485203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268934697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554534206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000490027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554549914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554564941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554565687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554565713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554565721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89554565721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1182.89554566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.178856782155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.252490345942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.162896242138e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 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">
                  <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="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-88.076412 -88.049069 -18.765471 -18.761850 -9.956185 -9.950098 -9.948392 -9.945982 -9.933831 -9.916995 -7.678112 -7.651235 -5.701522 -5.696824 -5.686402 -5.674363 -5.669758 -5.659978 -0.943082 -0.928225 -0.734496 -0.716424 -0.679553 -0.634672 -0.612947 -0.554618 -0.544724 -0.531688 -0.461289 -0.454756 -0.425470 -0.417900 -0.408888 -0.390516 -0.385838 -0.367432 -0.359579 -0.344756 -0.335998 -0.325818 -0.316237 -0.287802 -0.272044 -0.267099 -0.261900 -0.213212 -0.203881 -0.197570 -0.177014 0.002075 0.018379 0.028601 0.042113 0.061467 0.073467 0.084883 0.090279 0.106539 0.113945 0.125119 0.138468 0.144844 0.154185 0.163639 0.169240 0.174794 0.181015 0.184444 0.192508 0.199350 0.205575 0.210183 0.246123 0.281925 0.287317 0.294979 0.299787 0.305935 0.311647 0.320944 0.328082 0.334195 0.339792 0.378672 0.385811 0.408001 0.440091 0.459695 0.465741 0.483247 0.501140 0.529599 0.565803 0.588792 0.607770 0.619649 0.668635 0.689027 0.763575 0.780270 0.812194 0.829390 0.865487 0.882026 0.894404 0.908582 0.924949 0.930482 0.950403 0.959813 0.990917 1.029397 1.038817 1.046215 1.083612 1.088837 1.114944 1.117624 1.132495 1.148657 1.217606 1.238854 1.293197 1.309924 1.729179 1.745297 5.124630 5.137069 5.150415 5.162558 5.180084 5.219779 7.323479 7.360014 22.458911 22.493770 22.519247 22.574014 22.603616 22.628441 41.518216 41.531175 191.545356 191.584402</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">121.096281 121.096288 29.117920 29.118117 15.959535 15.958597 15.958604 15.959615 15.957284 15.957236 18.391534 18.390930 17.451858 17.458975 17.473637 17.451844 17.458270 17.472577 2.418260 2.526257 1.594300 1.662778 1.845491 2.020247 1.969808 1.687886 1.493921 1.553347 1.323798 1.294380 1.168836 1.166700 1.261769 1.277554 1.197621 1.280227 1.498155 1.389295 1.454879 1.303065 1.456126 1.830484 2.105464 2.027633 1.832038 2.083464 2.199991 1.948082 1.827430 1.763822 1.730785 1.930340 1.746312 1.649386 1.695413 1.401789 1.608661 1.375481 1.526262 1.216401 1.393390 1.090117 1.453315 1.287089 1.261028 1.304527 1.439344 1.427350 1.467162 1.304644 1.526085 1.416661 1.144132 1.082935 1.434849 1.845212 1.261330 1.500045 1.544878 1.342058 2.033958 2.005734 2.097608 1.825156 2.097088 2.617718 2.442337 2.459955 2.180555 2.094828 2.141733 2.582318 2.636527 2.480547 2.635785 2.517996 2.822653 2.505735 2.681976 2.722284 2.714630 2.721304 2.832666 2.718493 2.832343 2.868861 2.892683 2.874618 2.922782 2.848831 2.977265 2.652371 2.749817 2.670497 2.652416 2.704300 2.726426 2.694055 2.669441 2.615622 2.766742 2.824449 2.891760 2.940147 5.150996 5.117431 13.871188 13.859454 13.868275 13.870039 13.881735 13.872501 29.666415 29.669181 57.401083 57.404474 57.412514 57.381262 57.381807 57.381562 105.849413 105.846417 495.054654 495.090069</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.178856782155D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1213.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T15:15:27.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.045167 -0.013176 -0.220250 -0.245724 -0.262104 -0.255572 -0.187156 -0.176361 -0.760195 -0.760790 0.180069 0.198965 0.180717 0.204809 0.193776 0.191639 0.211778 0.182696 0.283334 0.256448 0.269794 0.261699 0.079948 0.140490</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="44">-9.95010 -9.94839 -9.94598 -9.93383 -9.91700 -7.67811 -7.65123 -5.70152 -5.69682 -5.68640 -5.67436 -5.66976 -5.65998 -0.94308 -0.92823 -0.73450 -0.71642 -0.67955 -0.63467 -0.61295 -0.55462 -0.54472 -0.53169 -0.46129 -0.45476 -0.42547 -0.41790 -0.40889 -0.39052 -0.38584 -0.36743 -0.35958 -0.34476 -0.33600 -0.32582 -0.31624 -0.28780 -0.27204 -0.26710 -0.26190 -0.21321 -0.20388 -0.19757 -0.17701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">0.00207 0.01838 0.02860 0.04211 0.06147 0.07347 0.08488 0.09028 0.10654 0.11395 0.12512 0.13847 0.14484 0.15419 0.16364 0.16924 0.17479 0.18101 0.18444 0.19251 0.19935 0.20557 0.21018 0.24612 0.28192 0.28732 0.29498 0.29979 0.30594 0.31165 0.32094 0.32808 0.33420 0.33979 0.37867 0.38581 0.40800 0.44009 0.45969 0.46574 0.48325 0.50114 0.52960 0.56580 0.58879 0.60777 0.61965 0.66863 0.68903 0.76358 0.78027 0.81219 0.82939 0.86549 0.88203 0.89440 0.90858 0.92495 0.93048 0.95040 0.95981 0.99092 1.02940 1.03882 1.04622 1.08361 1.08884 1.11494 1.11762 1.13249 1.14866 1.21761 1.23885 1.29320 1.30992 1.72918 1.74530 5.12463 5.13707 5.15042 5.16256 5.18008 5.21978 7.32348 7.36001 22.45891 22.49377 22.51925 22.57401 22.60362 22.62844 41.51822 41.53118 191.54536 191.58440</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-88.07641 -88.04907 -18.76547 -18.76185 -9.95618 -9.95010 -9.94839 -9.94598 -9.93383 -9.91700 -7.67811 -7.65123 -5.70152 -5.69682 -5.68640 -5.67436 -5.66976 -5.65998 -0.94308 -0.92823 -0.73450 -0.71642 -0.67955 -0.63467 -0.61295 -0.55462 -0.54472 -0.53169 -0.46129 -0.45476 -0.42547 -0.41790 -0.40889 -0.39052 -0.38584 -0.36743 -0.35958 -0.34476 -0.33600 -0.32582 -0.31624 -0.28780 -0.27204 -0.26710 -0.26190 -0.21321 -0.20388 -0.19757 -0.17701 0.00207 0.01838 0.02860 0.04211 0.06147 0.07347 0.08488 0.09028 0.10654 0.11395 0.12512 0.13847 0.14484 0.15419 0.16364 0.16924 0.17479 0.18101 0.18444 0.19251 0.19935 0.20557 0.21018 0.24612 0.28192 0.28732 0.29498 0.29979 0.30594 0.31165 0.32094 0.32808 0.33420 0.33979 0.37867 0.38581 0.40800 0.44009 0.45969 0.46574 0.48325 0.50114 0.52960 0.56580 0.58879 0.60777 0.61965 0.66863 0.68903 0.76358 0.78027 0.81219 0.82939 0.86549 0.88203 0.89440 0.90858 0.92495 0.93048 0.95040 0.95981 0.99092 1.02940 1.03882 1.04622 1.08361 1.08884 1.11494 1.11762 1.13249 1.14866 1.21761 1.23885 1.29320 1.30992 1.72918 1.74530 5.12463 5.13707 5.15042 5.16256 5.18008 5.21978 7.32348 7.36001 22.45891 22.49377 22.51925 22.57401 22.60362 22.62844 41.51822 41.53118 191.54536 191.58440</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="144">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   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">0.74104 1.22737 0.97719 1.00945 1.07668 0.87858 1.80579 1.79859 1.79142 0.21043 0.21159 0.21168 0.78638 0.69396 0.61622 0.83884 0.67049 0.45383 0.74101 1.22742 0.97659 1.01028 1.06489 0.88433 1.78989 1.79804 1.80879 0.21190 0.21151 0.21028 0.59611 0.68927 0.82141 0.39482 0.68260 0.94625 1.13240 0.85937 0.94567 0.91524 1.06060 1.13188 1.21737 0.25320 0.32323 0.42073 1.13238 0.85941 0.94308 0.91353 1.04411 1.18134 1.18795 0.24437 0.35755 0.41251 1.17441 0.81416 0.74766 0.60372 0.86605 0.79890 0.92463 0.06736 0.08958 0.16231 1.17441 0.81418 0.74777 0.60368 0.85239 0.84300 0.89466 0.05896 0.10662 0.15084 1.17443 0.81423 0.74752 0.57055 0.77780 0.90343 0.89860 0.06845 0.06727 0.14597 1.17444 0.81422 0.74813 0.57563 0.76399 0.89506 0.91761 0.08095 0.07190 0.15652 1.17434 0.81421 0.71557 0.79785 0.88954 0.80842 0.94172 0.18687 0.10735 0.27523 1.17433 0.81421 0.71638 0.78439 0.88104 0.82816 0.93155 0.20572 0.10937 0.24445 0.51294 0.30187 0.51030 0.28557 0.51312 0.30460 0.51002 0.28031 0.51224 0.29125 0.51263 0.29560 0.51115 0.28163 0.51363 0.29063 0.50677 0.21091 0.50871 0.24205 0.50841 0.22549 0.50864 0.24491 0.49540 0.41541 0.48001 0.36225</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.000465 -0.065382 -0.259686 -0.276225 -0.248797 -0.246520 -0.168262 -0.198462 -0.711089 -0.689604 0.185184 0.204136 0.182281 0.209680 0.196513 0.191774 0.207225 0.195734 0.282320 0.249236 0.266103 0.246450 0.089186 0.157738</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">6.22272746e-01 -1.84977611e+00 4.79328230e-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">1.5817 -4.7017 1.2183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1080</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.5782 -82.2800 -76.0044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4141 3.7977 3.9555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0426 -8.6591 -2.3836 2.4141 3.7977 3.9555</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.0908 -134.4131 -0.3471 2.2476 -42.0108 5.6662 5.4258 -26.3682 5.8156 -0.1709</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2120.3422 -1450.4456 -162.4706 -69.2925 -6.0639 -53.9322 15.6065 -16.0192 1.4247 -670.4462 -411.5129 -257.2898 15.9723 11.6585 -2.3947</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1182.8955457</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.067E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.7E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2099338,-6.4378137,-1.77212,1.7947947,2.8235201,2.9408397</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6222727 -1.8497761 0.4793282</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="2.12977594"
                        y3="2.35723835"
                        z3="0.13595689">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017962 -0.000023284 0.000024120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041461 -0.000010570 0.000022796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024617 0.000011609 0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000032590 -0.000008854 0.000012056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006164 -0.000047841 -0.000010944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002399 -0.000037857 -0.000010047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012393 -0.000028477 0.000002033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021486 0.000038815 -0.000016049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000235 0.000027933 -0.000013344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000543 0.000011001 -0.000007505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013512 0.000013181 -0.000005149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007415 0.000004646 -0.000006626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009455 0.000022646 -0.000000800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000659 0.000018451 0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000490 -0.000003595 -0.000007616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009926 -0.000015018 -0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011074 0.000011798 0.000007770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001577 0.000016758 0.000014591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010829 -0.000023510 0.000010917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003822 -0.000019269 -0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003499 0.000020389 0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009091 0.000011500 0.000004347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007472 -0.000013011 -0.000016707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000032760 0.000022561 -0.000005552</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.9117042"
                        y3="2.15391532"
                        z3="-0.24410299"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36640518"
                        y3="-0.7871122"
                        z3="-0.35665696"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.47589948"
                        y3="-0.9419706"
                        z3="0.41680091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.68628216"
                        y3="-1.96584823"
                        z3="0.18856274"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74203981"
                        y3="-1.95754901"
                        z3="-0.33819171"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.62320016"
                        y3="-0.48396496"
                        z3="0.3196314"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76551486"
                        y3="-0.55751286"
                        z3="-0.16953713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17291487"
                        y3="0.8226346"
                        z3="-0.24986308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10296387"
                        y3="0.8248011"
                        z3="0.38493578"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.21040625"
                        y3="-2.89500845"
                        z3="-0.12904138"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6662378"
                        y3="-1.93001991"
                        z3="1.29924078"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.20612897"
                        y3="-2.95978261"
                        z3="-0.20173192"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.73501585"
                        y3="-1.71157325"
                        z3="-1.42142127"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.46659516"
                        y3="-0.40626008"
                        z3="1.41930222"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.36601185"
                        y3="-1.29700222"
                        z3="0.13681491"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.69473635"
                        y3="-0.51895326"
                        z3="-1.2774254"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54722022"
                        y3="-1.29681543"
                        z3="0.11671556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.18946452"
                        y3="0.77563329"
                        z3="-1.3507731"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.19889409"
                        y3="0.99904567"
                        z3="0.11415169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.07845518"
                        y3="0.80958479"
                        z3="1.48705216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.10290475"
                        y3="1.14608753"
                        z3="0.04901241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38329005"
                        y3="2.36764797"
                        z3="1.4996917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74989447"
                        y3="1.46018444"
                        z3="0.06847581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.19299999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14O2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.12978"
                        y3="2.35724"
                        z3="0.13596"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.9117"
                        y3="2.15392"
                        z3="-0.2441"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36641"
                        y3="-0.78711"
                        z3="-0.35666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.4759"
                        y3="-0.94197"
                        z3="0.4168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.68628"
                        y3="-1.96585"
                        z3="0.18856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74204"
                        y3="-1.95755"
                        z3="-0.33819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6232"
                        y3="-0.48397"
                        z3="0.31963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76552"
                        y3="-0.55751"
                        z3="-0.16954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17292"
                        y3="0.82264"
                        z3="-0.24986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10296"
                        y3="0.8248"
                        z3="0.38494"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.21041"
                        y3="-2.89501"
                        z3="-0.12904"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.66624"
                        y3="-1.93002"
                        z3="1.29924"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.20613"
                        y3="-2.95978"
                        z3="-0.20173"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.73502"
                        y3="-1.71157"
                        z3="-1.42142"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4666"
                        y3="-0.40626"
                        z3="1.4193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.36601"
                        y3="-1.2970"
                        z3="0.13682"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.69474"
                        y3="-0.51895"
                        z3="-1.27743"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54722"
                        y3="-1.29682"
                        z3="0.11672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.18947"
                        y3="0.77563"
                        z3="-1.35077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.19889"
                        y3="0.99905"
                        z3="0.11415"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.07845"
                        y3="0.80959"
                        z3="1.48705"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1029"
                        y3="1.14609"
                        z3="0.04901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38329"
                        y3="2.36765"
                        z3="1.49969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74989"
                        y3="1.46018"
                        z3="0.06848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.19299999999993</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/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/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-16774.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=000084733-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000084733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000595 0.000109 0.121124 0.035221</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.385258e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">727.8418000852</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="2.129776"
                                 y3="2.357238"
                                 z3="0.135957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.911704"
                                 y3="2.153915"
                                 z3="-0.244103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.366405"
                                 y3="-0.787112"
                                 z3="-0.356657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.475899"
                                 y3="-0.941971"
                                 z3="0.416801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.686282"
                                 y3="-1.965848"
                                 z3="0.188563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.74204"
                                 y3="-1.957549"
                                 z3="-0.338192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6232"
                                 y3="-0.483965"
                                 z3="0.319631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.765515"
                                 y3="-0.557513"
                                 z3="-0.169537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.172915"
                                 y3="0.822635"
                                 z3="-0.249863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.102964"
                                 y3="0.824801"
                                 z3="0.384936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.210406"
                                 y3="-2.895008"
                                 z3="-0.129041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.666238"
                                 y3="-1.93002"
                                 z3="1.299241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.206129"
                                 y3="-2.959783"
                                 z3="-0.201732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.735016"
                                 y3="-1.711573"
                                 z3="-1.421421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.466595"
                                 y3="-0.40626"
                                 z3="1.419302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.366012"
                                 y3="-1.297002"
                                 z3="0.136815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.694736"
                                 y3="-0.518953"
                                 z3="-1.277425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.54722"
                                 y3="-1.296815"
                                 z3="0.116716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.189465"
                                 y3="0.775633"
                                 z3="-1.350773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.198894"
                                 y3="0.999046"
                                 z3="0.114152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.078455"
                                 y3="0.809585"
                                 z3="1.487052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.102905"
                                 y3="1.146088"
                                 z3="0.049012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.38329"
                                 y3="2.367648"
                                 z3="1.499692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.749894"
                                 y3="1.460184"
                                 z3="0.068476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.19299999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.064400 0.000000 3.272971 4.405486 0.000000 4.895360 3.195502 2.949731 0.000000 4.558017 4.889701 1.466032 2.403215 0.000000 5.204760 4.275641 2.411598 1.462861 1.522381 0.000000 2.889574 5.276510 1.459040 4.125751 2.442296 3.732160 0.000000 5.705521 2.843659 4.142522 1.467893 3.745203 2.466373 5.411372 0.000000 1.895258 5.256015 2.422017 5.016946 3.761808 4.802510 1.527650 6.097230 0.000000 5.458198 1.892441 4.808688 2.402049 4.710060 3.719993 5.874188 1.527123 6.307902 0.000000 5.338685 5.937376 2.125881 3.365788 1.113066 2.175918 2.830269 4.612317 4.205581 5.718943 0.000000 4.677152 5.070130 2.130369 2.518669 1.111436 2.159905 2.623054 3.977187 4.032402 4.757297 1.807570 0.000000 6.285937 5.162319 3.370821 2.127657 2.172891 1.112867 4.589690 2.864197 5.786625 4.273785 2.418496 2.611339 0.000000 5.214181 4.208642 2.530676 2.126089 2.162589 1.110828 3.976921 2.649905 4.802779 3.911943 2.618288 3.068099 1.807655 0.000000 3.065509 5.337688 2.123558 4.103079 2.667686 3.973741 1.113481 5.470124 2.189791 5.797017 3.188925 2.361683 4.757850 4.474803 0.000000 3.857687 6.317295 2.121775 4.862977 2.762424 4.187845 1.116342 6.183552 2.163254 6.812581 2.696468 3.006780 4.876877 4.406631 1.801984 0.000000 5.791894 2.970710 4.172839 2.129533 3.959029 2.600911 5.552680 1.110816 6.106150 2.176182 4.713232 4.463907 3.054622 2.298604 5.824463 6.272009 0.000000 6.751352 3.835706 4.962619 2.122813 4.286643 2.917627 6.227036 1.113360 7.055966 2.184161 5.024900 4.421826 2.889218 3.232086 6.217378 6.913261 1.809814 0.000000 2.415529 5.398732 2.598843 5.276372 4.018855 4.894112 2.167370 6.215656 1.102037 6.527616 4.345447 4.550803 5.881741 4.646798 3.097213 2.557323 6.025376 7.199409 0.000000 2.475159 6.229083 3.381570 6.005199 4.597236 5.775716 2.173558 7.141873 1.102842 7.308954 4.914658 4.739570 6.707189 5.835144 2.584407 2.442548 7.194647 8.079187 1.793005 0.000000 5.598782 2.483028 5.070058 2.604145 4.854106 4.055537 5.961964 2.170524 6.488195 1.102493 5.893224 4.643644 4.534946 4.506347 5.677187 6.913176 3.091049 2.556263 6.880496 7.408141 0.000000 6.349863 2.429608 5.815082 3.375858 5.713137 4.591068 6.926095 2.176840 7.289136 1.102702 6.677831 5.811217 5.031139 4.655220 6.888092 7.858824 2.552398 2.506221 7.434736 8.303357 1.797412 0.000000 1.387138 4.640418 3.799026 5.198035 4.835089 5.643832 3.095448 6.152486 2.464045 5.807068 5.632404 4.632321 6.645321 5.907349 2.776323 4.031481 6.467704 7.107170 3.362972 2.662557 5.679646 6.757766 0.000000 3.016912 1.388802 3.116055 2.533528 3.716816 3.441851 3.901353 2.861901 3.987009 2.457803 4.780114 3.874751 4.451659 3.504291 3.956532 4.954536 3.083965 3.927901 4.242809 4.970436 2.803183 3.367747 3.562122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O2S2</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="-2.299806"
                                 y3="-1.788685"
                                 z3="0.083159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.744855"
                                 y3="-2.010852"
                                 z3="-0.249567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.203083"
                                 y3="1.260481"
                                 z3="-0.377409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.630168"
                                 y3="1.109592"
                                 z3="0.429331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.409018"
                                 y3="2.357424"
                                 z3="0.184221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.016701"
                                 y3="2.201629"
                                 z3="-0.326365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.492904"
                                 y3="1.087542"
                                 z3="0.282326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.878998"
                                 y3="0.594761"
                                 z3="-0.145198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.170496"
                                 y3="-0.150166"
                                 z3="-0.303047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.062022"
                                 y3="-0.81886"
                                 z3="0.402782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.828324"
                                 y3="3.338676"
                                 z3="-0.132392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.406251"
                                 y3="2.312806"
                                 z3="1.294758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.582258"
                                 y3="3.148398"
                                 z3="-0.177216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.996819"
                                 y3="1.964478"
                                 z3="-1.411401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.358634"
                                 y3="0.986932"
                                 z3="1.383094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.143537"
                                 y3="1.975577"
                                 z3="0.097149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.817902"
                                 y3="0.570747"
                                 z3="-1.254072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.730831"
                                 y3="1.245612"
                                 z3="0.155376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.168727"
                                 y3="-0.094866"
                                 z3="-1.403695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.213672"
                                 y3="-0.219517"
                                 z3="0.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.025976"
                                 y3="-0.807963"
                                 z3="1.504632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.026462"
                                 y3="-1.241841"
                                 z3="0.075832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.569418"
                                 y3="-1.780712"
                                 z3="1.443819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.659036"
                                 y3="-1.200282"
                                 z3="0.054972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.19299999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0128106 0.5721119 0.3804590</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= 4656 NPrTT= 21986 LenC2= 4276 LenP2D= 13654.</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= 144 RedAO= T EigKep= 4.87D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-1182.75383582263</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.77815766036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024321837728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.88105968949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102902029130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.88574128999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004681600497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89542416719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009682877204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89575228626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328119072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89576827392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015987654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552208504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000246188882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552243754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552240748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552252065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552252292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552252305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552252306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.89552252304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1182.89552252</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">1.178856981382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.252490789557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.162896485566e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83062 IEndB=       83062 NGot=  4160749568 MDV=  4106164487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4106164487 LenY=  4106143310</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 4160749180 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=56033387.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.21D-15 1.33D-09 XBig12= 1.14D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.21D-15 1.33D-09 XBig12= 1.32D+01 7.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.21D-15 1.33D-09 XBig12= 9.27D-02 4.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.21D-15 1.33D-09 XBig12= 3.08D-05 4.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 6.21D-15 1.33D-09 XBig12= 8.26D-10 2.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.21D-15 1.33D-09 XBig12= 5.03D-14 4.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 324 with 75 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 104.29 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">118.148 -2.360 114.464 0.796 -0.082 80.262</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">170.770 -6.302 176.932 1.470 3.530 140.437</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">PT523.299S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T15:17:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.07636 -88.04907 -18.76547 -18.76189 -9.95619 -9.95010 -9.94841 -9.94599 -9.93383 -9.91699 -7.67807 -7.65124 -5.70148 -5.69678 -5.68635 -5.67437 -5.66976 -5.65998 -0.94309 -0.92824 -0.73450 -0.71642 -0.67955 -0.63467 -0.61295 -0.55462 -0.54473 -0.53169 -0.46129 -0.45476 -0.42547 -0.41791 -0.40889 -0.39051 -0.38584 -0.36743 -0.35958 -0.34476 -0.33600 -0.32582 -0.31624 -0.28779 -0.27205 -0.26711 -0.26190 -0.21322 -0.20389 -0.19753 -0.17702</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">0.00209 0.01839 0.02860 0.04208 0.06146 0.07345 0.08489 0.09027 0.10653 0.11394 0.12511 0.13846 0.14483 0.15419 0.16363 0.16923 0.17480 0.18101 0.18443 0.19250 0.19935 0.20557 0.21018 0.24611 0.28199 0.28732 0.29501 0.29979 0.30594 0.31166 0.32094 0.32808 0.33419 0.33979 0.37871 0.38579 0.40800 0.44009 0.45969 0.46574 0.48324 0.50109 0.52965 0.56580 0.58879 0.60775 0.61966 0.66862 0.68904 0.76360 0.78026 0.81220 0.82939 0.86548 0.88202 0.89437 0.90857 0.92495 0.93047 0.95039 0.95981 0.99093 1.02940 1.03883 1.04621 1.08363 1.08884 1.11497 1.11763 1.13251 1.14866 1.21761 1.23887 1.29319 1.30993 1.72915 1.74529 5.12463 5.13705 5.15046 5.16258 5.18007 5.21978 7.32351 7.36003 22.45891 22.49377 22.51924 22.57401 22.60362 22.62844 41.51820 41.53116 191.54539 191.58442</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.000667 -0.065404 -0.259731 -0.276172 -0.248722 -0.246792 -0.168127 -0.198520 -0.711299 -0.689445 0.185195 0.204116 0.182335 0.209775 0.196476 0.191799 0.207245 0.195769 0.282337 0.249255 0.266064 0.246413 0.089118 0.157646</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S S O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.089786 0.092242 -0.259731 -0.276172 0.140589 0.145319 0.220149 0.204494 -0.179707 -0.176967</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">-4.29371191e-01 1.90219331e+00 4.86025020e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18147577e+02 -2.35967113e+00 1.14464395e+02 7.96194250e-01 -8.15485342e-02 8.02621766e+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">-7.4570 -0.0030 -0.0029 -0.0027 6.5646 8.3788 27.5518 34.4009 43.7412</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">26.1311 34.3087 43.6586 49.1443 115.9880 136.4564 151.3541 170.3306 191.5500 216.9242 275.2898 299.7450 322.4523 369.3480 450.0001 464.8329 513.1453 613.6895 623.9859 730.5921 741.6717 808.4457 827.6197 906.8545 931.7652 965.6504 974.3480 1014.9675 1025.2136 1042.8208 1062.8758 1092.6906 1102.3460 1114.8920 1175.7838 1188.8175 1205.0614 1225.8622 1226.3988 1250.0632 1292.4225 1301.3625 1332.3355 1340.7451 1389.1822 1407.4949 1426.7397 1433.7256 1453.3675 1457.3103 1472.9082 1476.3798 2405.4795 2427.0049 2896.4670 2921.8740 2926.2520 2940.6975 2954.4846 2985.6423 2990.6350 2999.2612 3037.9607 3039.3540 3109.7742 3114.3219</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">8.0353 5.4430 7.7288 3.3333 3.7349 3.2400 1.4676 4.3213 2.1771 1.9426 2.5906 2.3397 2.5605 1.0805 2.8656 2.4472 3.0129 4.5618 4.5914 1.3151 1.5287 1.9483 1.5527 1.7399 1.9469 1.9677 1.7905 2.1432 2.3129 2.2524 2.2004 3.6566 3.3048 2.1767 1.0928 1.1074 1.1350 1.2179 1.2281 1.1487 1.2175 1.2078 1.2147 1.2767 1.3572 1.5308 1.0886 1.0927 1.0839 1.0845 1.0835 1.0814 1.0379 1.0384 1.0587 1.0575 1.0575 1.0586 1.1000 1.1044 1.1011 1.1030 1.0597 1.0597 1.1062 1.1054</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0032 0.0038 0.0087 0.0047 0.0296 0.0355 0.0198 0.0739 0.0471 0.0539 0.1157 0.1239 0.1569 0.0868 0.3419 0.3115 0.4674 1.0122 1.0533 0.4136 0.4955 0.7503 0.6266 0.8430 0.9959 1.0811 1.0015 1.3008 1.4323 1.4432 1.4646 2.5723 2.3661 1.5941 0.8901 0.9221 0.9711 1.0783 1.0883 1.0576 1.1982 1.2051 1.2704 1.3522 1.5431 1.7868 1.3056 1.3234 1.3490 1.3570 1.3849 1.3888 3.5384 3.6037 5.2330 5.3191 5.3353 5.3938 5.6572 5.8002 5.8025 5.8458 5.7623 5.7674 6.3029 6.3167</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">2.1740 0.2561 0.7539 2.5075 1.1481 6.2980 32.4671 6.4956 3.1600 9.2262 0.4323 1.5873 2.5420 30.0631 4.5600 7.4263 1.8639 5.9851 5.6863 16.2179 3.6979 8.5297 3.7090 8.8036 11.6855 15.7159 6.6068 53.0219 4.2169 22.0834 67.3704 104.9365 51.4282 20.7512 0.5417 4.6061 8.8245 0.7345 3.5303 4.1453 11.2302 7.0123 25.3839 26.1998 1.0624 0.5433 13.6950 11.3252 8.8122 10.1041 8.9205 6.4752 9.8193 30.0858 74.8549 26.5886 61.8606 153.9150 51.4223 46.0940 41.1007 57.8583 44.6042 29.1897 16.0485 9.7763</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.19 0.11 -0.10 0.15 -0.19 0.06 -0.19 0.23 -0.08 -0.19 -0.14 -0.09 -0.06 0.09 0.01 -0.08 -0.03 -0.02 -0.06 0.07 0.11 -0.13 -0.06 -0.03 -0.03 0.05 0.13 -0.01 -0.01 0.06 0.05 0.16 0.09 -0.05 0.00 0.00 0.02 -0.10 0.04 -0.11 0.04 -0.03 0.12 0.00 0.08 -0.18 0.02 0.28 -0.09 -0.12 -0.03 -0.19 0.03 -0.04 -0.19 0.12 0.13 0.02 -0.08 0.27 -0.07 0.04 0.05 0.04 0.07 0.12 0.31 -0.05 -0.08 0.04 -0.30 -0.03 0.08 0.05 0.22 0.03 -0.02 -0.19 -0.02 0.04 -0.08 -0.08 -0.07 0.06 -0.03 0.01 0.00 0.00 0.00 0.09 -0.08 0.06 -0.20 -0.02 -0.01 0.14 0.05 -0.05 -0.11 -0.05 -0.05 0.03 0.01 0.03 0.01 -0.11 -0.03 0.00 0.01 -0.03 0.19 0.07 0.07 0.08 -0.19 0.21 -0.17 -0.10 0.01 -0.38 0.08 0.08 0.13 -0.06 -0.02 0.27 0.17 -0.20 -0.12 0.01 -0.05 -0.22 -0.15 -0.15 0.03 -0.02 -0.01 0.08 0.04 0.29 0.21 -0.03 -0.13 -0.12 0.27 -0.04 -0.04 -0.29 0.06 -0.02 0.04 0.02 -0.03 0.00 0.09 0.04 0.02 0.07 -0.09 0.03 0.04 -0.05 0.10 -0.06 0.06 -0.05 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                             units="nonsi:hartree">-1182.746559</scalar>
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               </property>
               <property>
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                        z3="0.135957">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000192348 -0.000239371 -0.000043322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012981 -0.000024261 -0.000010918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000594817 0.000254043 0.000010802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012342 0.000022415 0.000098761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000082202 -0.000034760 0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000028129 -0.000072059 -0.000018696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000042277 -0.000083611 0.000048658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000057458 -0.000093030 -0.000018117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001373 -0.000025476 -0.000001421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000035333 0.000094979 -0.000005729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000028305 0.000006696 0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000016270 0.000007347 -0.000002133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000040350 0.000031061 0.000032455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004386 -0.000073197 -0.000029068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000105855 0.000047597 -0.000050321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000017019 -0.000002257 -0.000005409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000017771 0.000012287 0.000027338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000022782 0.000029793 -0.000008663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000011132 -0.000008870 0.000019227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001516 -0.000005867 0.000002297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000001762 0.000018348 0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000028546 -0.000019332 -0.000009086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003454 -0.000052861 -0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000450670 0.000210386 -0.000032647</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.911704"
                        y3="2.153915"
                        z3="-0.244103"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.366405"
                        y3="-0.787112"
                        z3="-0.356657"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.475899"
                        y3="-0.941971"
                        z3="0.416801"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.686282"
                        y3="-1.965848"
                        z3="0.188563"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74204"
                        y3="-1.957549"
                        z3="-0.338192"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6232"
                        y3="-0.483965"
                        z3="0.319631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.765515"
                        y3="-0.557513"
                        z3="-0.169537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.172915"
                        y3="0.822635"
                        z3="-0.249863"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.102964"
                        y3="0.824801"
                        z3="0.384936"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.210406"
                        y3="-2.895008"
                        z3="-0.129041"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.666238"
                        y3="-1.93002"
                        z3="1.299241"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.206129"
                        y3="-2.959783"
                        z3="-0.201732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.735016"
                        y3="-1.711573"
                        z3="-1.421421"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.466595"
                        y3="-0.40626"
                        z3="1.419302"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.366012"
                        y3="-1.297002"
                        z3="0.136815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.694736"
                        y3="-0.518953"
                        z3="-1.277425"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54722"
                        y3="-1.296815"
                        z3="0.116716"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.189465"
                        y3="0.775633"
                        z3="-1.350773"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.198894"
                        y3="0.999046"
                        z3="0.114152"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.078455"
                        y3="0.809585"
                        z3="1.487052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.102905"
                        y3="1.146088"
                        z3="0.049012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38329"
                        y3="2.367648"
                        z3="1.499692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.749894"
                        y3="1.460184"
                        z3="0.068476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.19299999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24SSOOCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
