<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.32871"
                        y3="-1.69162"
                        z3="0.82677"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.91901"
                        y3="1.69442"
                        z3="0.83898"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.69809"
                        y3="-2.72042"
                        z3="-0.10557"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.74693"
                        y3="-1.79863"
                        z3="2.21366"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.09288"
                        y3="-1.13598"
                        z3="-1.1132"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.63759"
                        y3="1.90604"
                        z3="-0.44326"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.67079"
                        y3="-1.82829"
                        z3="0.21434"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.58369"
                        y3="-1.74266"
                        z3="1.03704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.26259"
                        y3="-0.00141"
                        z3="-0.48897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.68495"
                        y3="-1.39595"
                        z3="-0.77997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.15058"
                        y3="0.02798"
                        z3="0.74521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.67671"
                        y3="-0.13203"
                        z3="0.22713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.31773"
                        y3="-1.53031"
                        z3="-0.02932"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52012"
                        y3="0.16403"
                        z3="-1.13413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.15155"
                        y3="0.85605"
                        z3="1.10245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.30838"
                        y3="2.42556"
                        z3="-0.73968"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83449"
                        y3="1.43493"
                        z3="-1.61572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.46549"
                        y3="2.12633"
                        z3="0.62712"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.16887"
                        y3="1.31298"
                        z3="2.09926"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.64492"
                        y3="3.78084"
                        z3="-1.26307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.84866"
                        y3="0.32586"
                        z3="-1.38171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43457"
                        y3="0.73218"
                        z3="-0.40118"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4885"
                        y3="-2.16587"
                        z3="-0.79593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.21293"
                        y3="-1.39946"
                        z3="-1.79494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.91518"
                        y3="-0.76585"
                        z3="0.69348"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5778"
                        y3="-0.1404"
                        z3="1.66966"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.00816"
                        y3="-1.95339"
                        z3="1.16238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.22834"
                        y3="-2.09306"
                        z3="1.93527"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13676"
                        y3="-0.60248"
                        z3="-1.82467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.28279"
                        y3="0.62484"
                        z3="2.16695"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.70672"
                        y3="1.65685"
                        z3="-2.67411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8355"
                        y3="2.88621"
                        z3="1.31224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.88649"
                        y3="0.55248"
                        z3="1.77684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.75472"
                        y3="2.21473"
                        z3="2.31313"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7063"
                        y3="0.98173"
                        z3="3.02948"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.79696"
                        y3="4.2257"
                        z3="-1.80599"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.4869"
                        y3="3.73428"
                        z3="-1.97152"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.92891"
                        y3="4.49048"
                        z3="-0.47457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C12H18N2O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2693999999998</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/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-4844.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=000285193.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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="38">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="38">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 5 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 8 12 6 11 19 13 10 13 27 13 28 10 11 21 22 23 24 25 26 14 15 17 29 18 30 17 18 20 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4367 1.4525 1.7584 1.7067 1.485 1.8375 1.8155 1.2243 1.4846 1.4067 1.014 1.4124 1.0276 1.5372 1.5207 1.1169 1.1097 1.113 1.1194 1.1034 1.1005 1.4019 1.4028 1.395 1.1006 1.3922 1.0972 1.4048 1.408 1.4913 1.0889 1.088 1.0942 1.0964 1.0904 1.1008 1.1014 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 4 4 8 6 6 11 10 10 13 1 1 13 10 10 10 11 11 21 7 7 7 9 9 23 2 2 2 9 9 25 1 1 14 5 5 7 12 12 17 12 12 18 17 17 18 14 14 16 15 15 16 2 2 2 33 33 34 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 8 12 8 12 12 11 19 19 13 27 27 13 28 28 11 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 14 15 15 7 8 8 17 29 29 18 30 30 18 20 20 16 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">119.527 108.1777 111.9579 99.7541 110.1251 105.7169 106.7106 107.2295 97.6305 118.6434 115.7728 120.5361 122.5973 117.2341 119.3764 112.9908 108.1599 109.5297 109.6711 111.0214 105.1319 113.2091 107.5386 108.5606 111.0372 109.4474 106.8147 107.6463 111.4126 108.2741 110.6511 112.0173 106.8569 120.7547 119.5649 119.6667 122.9667 120.1853 116.8243 120.1634 120.0707 119.7617 120.3955 119.8303 119.773 119.5488 119.8766 120.5743 120.2121 119.6551 120.1323 120.0135 119.9315 120.0547 113.1402 109.297 111.3443 106.1816 108.5694 108.0663 111.5021 111.0912 113.1805 106.7822 106.9895 106.9466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">3 3 4 4 12 12 3 3 4 4 8 8 6 6 6 19 19 19 6 6 6 11 11 11 13 13 13 27 27 27 10 10 27 27 1 1 28 28 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 1 1 15 15 1 1 14 14 12 12 29 29 12 12 30 30 18 18 20 20 17 17 20 20 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 19 19 19 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">13 28 13 28 13 28 14 15 14 15 14 15 9 25 26 9 25 26 33 34 35 33 34 35 9 23 24 9 23 24 5 8 5 8 5 7 5 7 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">61.1459 -108.5841 -173.2081 17.0619 -58.9371 131.3329 -36.413 142.2395 -171.9478 6.7047 81.1605 -100.187 -56.5859 64.8991 -177.8737 -167.2105 -45.7255 71.5017 -47.8725 70.2099 -170.476 62.3265 -179.5911 -60.2769 90.9339 -146.032 -30.809 -64.1064 58.9276 174.1506 12.6417 -169.1268 166.4617 -15.3068 9.1737 -169.1098 178.6925 0.4089 69.7417 -51.3369 -169.014 -168.6572 70.2643 -47.4128 -54.5878 -175.6663 66.6566 173.2326 51.2738 -67.8488 52.4874 -69.4713 171.4061 -63.2575 174.7838 55.6612 178.6727 -2.0763 0.0215 179.2726 -178.7507 0.8412 -0.0834 179.5085 0.0618 179.8066 -179.1915 0.5533 0.0614 179.8502 -179.5307 0.2581 -0.0836 -179.8272 -179.8713 0.3851 0.0221 -179.7665 179.8083 0.0197 -54.7994 64.1841 -175.4847 125.4151 -115.6014 4.7298</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 66902 LenC2= 11066 LenP2D= 33419.</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= 252 RedAO= T EigKep= 7.13D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 16 out of a maximum of 200</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="108">0.00097 0.00152 0.00230 0.00320 0.00398 0.00568 0.00868 0.00875 0.01149 0.01479 0.01556 0.01606 0.01861 0.02020 0.02045 0.02075 0.02086 0.02111 0.02121 0.02134 0.02168 0.03566 0.04142 0.04674 0.04900 0.04959 0.05092 0.05351 0.07177 0.07306 0.07406 0.07472 0.07846 0.08340 0.08729 0.09790 0.09876 0.11119 0.11800 0.12062 0.12478 0.12948 0.13522 0.15009 0.15490 0.15665 0.15949 0.15996 0.15999 0.16000 0.16001 0.16004 0.16008 0.16038 0.16135 0.18173 0.19462 0.20800 0.21250 0.21995 0.22044 0.22132 0.22400 0.22946 0.23409 0.23761 0.24742 0.24945 0.25007 0.25578 0.25899 0.28023 0.28972 0.30357 0.31479 0.31875 0.32295 0.32326 0.32667 0.32767 0.33351 0.33476 0.33566 0.33580 0.33708 0.33928 0.33996 0.34119 0.34237 0.34583 0.34853 0.34932 0.34965 0.35035 0.41263 0.41843 0.42514 0.43294 0.44177 0.44891 0.45286 0.45448 0.45700 0.47847 0.59914 0.88028 0.94750 0.99002</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.59728926D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156918 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">3.05181 3.07569 3.50677 3.55627 3.16960 3.71752 3.64192 2.39505 2.79100 2.62461 1.92719 2.66306 1.94135 2.92367 2.88890 2.09731 2.08869 2.08986 2.08602 2.08816 2.08463 2.65267 2.65053 2.66538 2.06489 2.67107 2.06858 2.68736 2.68188 2.86774 2.07104 2.07046 2.07919 2.07758 2.08143 2.08911 2.09046 2.08416 2.10993 1.92905 1.92564 1.74160 1.90312 1.82773 1.79549 1.81345 1.67463 2.10044 2.07912 2.10333 2.11967 1.92380 2.17408 1.97318 1.89330 1.89728 1.88502 1.93599 1.87617 1.99274 1.88014 1.88075 1.92718 1.89277 1.88722 1.87459 1.82861 1.84485 1.96359 1.99949 1.93896 2.07678 2.03696 2.16837 2.15172 2.12982 2.00114 2.04314 2.10708 2.13275 2.04718 2.10457 2.13125 2.07402 2.09925 2.10988 2.11928 2.07764 2.08625 2.11436 2.08110 2.08771 1.85059 1.85315 1.91463 1.93548 1.96177 1.94266 1.94092 1.93710 1.94992 1.86765 1.88429 1.88060 0.87975 -1.89666 3.12041 0.34400 -1.19394 2.31284 -0.57404 2.51976 -2.93019 0.16361 1.50195 -1.68743 -0.87743 1.21410 -3.01944 -2.72331 -0.63178 1.41787 -0.72816 1.33163 -2.85054 1.10211 -3.12128 -1.02027 1.40702 -2.72903 -0.69663 -1.70866 0.43847 2.47087 0.04357 -3.06437 -3.12429 0.05095 0.28296 -2.89181 3.00546 -0.16931 1.06319 -1.05819 -3.12306 -3.12976 1.03204 -1.03283 -1.09463 3.06717 1.00230 2.90184 0.89856 -1.33804 0.80686 -1.19642 2.85017 -1.24499 3.03492 0.79833 3.09475 -0.06865 0.00481 3.12459 -3.09710 0.02444 -0.00607 3.11546 -0.00046 3.13631 -3.11989 0.01688 0.00301 3.13808 -3.11820 0.01687 -0.00226 -3.13900 -3.13495 0.01149 0.00093 -3.13412 3.13356 -0.00148 -0.95847 1.11858 -3.06521 2.19222 -2.01392 0.08548</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">0.00002 0.00006 -0.00001 -0.00003 0.00006 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00000 0.00001 -0.00008 0.00014 0.00001 -0.00047 0.00004 0.00004 -0.00002 -0.00008 0.00001 0.00008 0.00001 -0.00001 0.00014 -0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00005 -0.00003 0.00004 -0.00003 -0.00006 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00004 0.00009 -0.00006 0.00001 0.00000 0.00009 -0.00006 0.00004 -0.00010 0.00004 0.00008 -0.00004 -0.00003 0.00006 0.00014 0.00008 0.00018 -0.00007 -0.00025 -0.00002 0.00006 -0.00006 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00017 0.00002 0.00012 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00018 -0.00035 -0.00020 -0.00038 -0.00020 -0.00037 -0.00054 -0.00062 -0.00043 -0.00051 -0.00050 -0.00058 -0.00102 -0.00100 -0.00091 -0.00095 -0.00093 -0.00084 0.00025 0.00019 0.00025 0.00020 0.00015 0.00021 0.00005 -0.00004 0.00009 -0.00201 -0.00210 -0.00196 -0.00038 -0.00023 0.00170 0.00186 0.00047 0.00032 0.00064 0.00049 0.00045 0.00049 0.00046 0.00052 0.00057 0.00054 0.00057 0.00062 0.00059 0.00090 0.00077 0.00108 0.00087 0.00074 0.00105 0.00081 0.00068 0.00099 -0.00009 -0.00010 0.00000 -0.00001 0.00010 0.00010 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00046 -0.00046 -0.00045 -0.00047 -0.00048 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">0.00001 0.00005 -0.00003 -0.00005 0.00006 -0.00021 -0.00009 -0.00005 0.00004 0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00011 0.00008 -0.00006 0.00003 0.00010 -0.00001 -0.00006 0.00002 -0.00009 -0.00004 -0.00003 -0.00003 0.00010 0.00005 -0.00007 -0.00004 0.00012 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00036 -0.00068 -0.00038 -0.00070 -0.00040 -0.00073 -0.00042 -0.00035 -0.00051 -0.00044 -0.00045 -0.00038 -0.00084 -0.00083 -0.00080 -0.00081 -0.00080 -0.00077 -0.00009 -0.00005 -0.00011 -0.00004 0.00000 -0.00006 0.00005 0.00013 0.00002 -0.00056 -0.00048 -0.00059 0.00022 0.00013 0.00084 0.00075 0.00051 0.00061 0.00092 0.00101 0.00007 0.00006 0.00004 0.00009 0.00007 0.00006 0.00003 0.00002 0.00001 0.00059 0.00048 0.00054 0.00048 0.00037 0.00043 0.00061 0.00050 0.00056 0.00005 0.00008 -0.00002 0.00000 -0.00003 -0.00007 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00007 0.00004 0.00004 0.00007 0.00007 -0.00069 -0.00069 -0.00066 -0.00072 -0.00072 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">0.00001 0.00006 -0.00011 0.00008 0.00008 -0.00068 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00006 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00004 0.00002 -0.00010 0.00001 0.00000 0.00009 -0.00003 0.00012 0.00004 0.00003 -0.00004 0.00011 -0.00001 0.00003 -0.00005 -0.00005 -0.00014 0.00001 0.00006 0.00006 0.00002 0.00000 0.00010 0.00019 0.00017 -0.00010 -0.00026 -0.00003 0.00008 -0.00006 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00054 -0.00104 -0.00057 -0.00107 -0.00060 -0.00110 -0.00096 -0.00098 -0.00094 -0.00096 -0.00095 -0.00096 -0.00186 -0.00183 -0.00170 -0.00176 -0.00173 -0.00161 0.00016 0.00014 0.00015 0.00016 0.00014 0.00015 0.00009 0.00009 0.00012 -0.00257 -0.00258 -0.00255 -0.00016 -0.00010 0.00255 0.00260 0.00098 0.00093 0.00156 0.00151 0.00051 0.00055 0.00051 0.00060 0.00064 0.00060 0.00060 0.00064 0.00060 0.00149 0.00125 0.00162 0.00135 0.00111 0.00148 0.00142 0.00118 0.00155 -0.00004 -0.00003 -0.00002 -0.00001 0.00008 0.00004 0.00007 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00007 -0.00007 -0.00003 -0.00002 0.00001 -0.00004 -0.00004 -0.00008 0.00004 0.00004 0.00008 0.00008 -0.00115 -0.00115 -0.00111 -0.00119 -0.00119 -0.00115</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">3.05183 3.07575 3.50666 3.55635 3.16968 3.71684 3.64187 2.39503 2.79102 2.62460 1.92718 2.66311 1.94136 2.92367 2.88896 2.09724 2.08871 2.08986 2.08603 2.08817 2.08465 2.65268 2.65054 2.66538 2.06489 2.67107 2.06858 2.68737 2.68188 2.86775 2.07105 2.07047 2.07921 2.07758 2.08143 2.08912 2.09045 2.08416 2.10991 1.92903 1.92569 1.74160 1.90309 1.82776 1.79551 1.81335 1.67463 2.10044 2.07921 2.10330 2.11979 1.92383 2.17412 1.97314 1.89341 1.89728 1.88505 1.93595 1.87613 1.99260 1.88015 1.88080 1.92724 1.89279 1.88722 1.87470 1.82881 1.84502 1.96349 1.99923 1.93892 2.07686 2.03689 2.16835 2.15176 2.12981 2.00110 2.04314 2.10709 2.13274 2.04719 2.10455 2.13126 2.07400 2.09927 2.10989 2.11930 2.07762 2.08626 2.11437 2.08109 2.08771 1.85056 1.85316 1.91470 1.93547 1.96176 1.94262 1.94090 1.93711 1.94990 1.86765 1.88428 1.88063 0.87922 -1.89769 3.11983 0.34292 -1.19454 2.31174 -0.57500 2.51878 -2.93113 0.16266 1.50101 -1.68839 -0.87929 1.21227 -3.02114 -2.72507 -0.63351 1.41626 -0.72800 1.33177 -2.85039 1.10227 -3.12114 -1.02012 1.40712 -2.72894 -0.69651 -1.71123 0.43589 2.46832 0.04341 -3.06447 -3.12175 0.05356 0.28394 -2.89089 3.00702 -0.16781 1.06371 -1.05764 -3.12255 -3.12916 1.03268 -1.03223 -1.09403 3.06781 1.00290 2.90333 0.89981 -1.33642 0.80821 -1.19530 2.85166 -1.24356 3.03610 0.79988 3.09471 -0.06868 0.00478 3.12458 -3.09702 0.02448 -0.00601 3.11549 -0.00047 3.13635 -3.11992 0.01690 0.00294 3.13801 -3.11823 0.01685 -0.00225 -3.13904 -3.13498 0.01141 0.00097 -3.13408 3.13364 -0.00141 -0.95961 1.11743 -3.06632 2.19102 -2.01511 0.08432</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">0.000061 0.000010 0.007250 0.001569</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.152305e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 5 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 8 12 6 11 19 13 10 13 27 13 28 10 11 21 22 23 24 25 26 14 15 17 29 18 30 17 18 20 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6149 1.6276 1.8557 1.8819 1.6773 1.9672 1.9272 1.2674 1.4769 1.3889 1.0198 1.4092 1.0273 1.5471 1.5287 1.1098 1.1053 1.1059 1.1039 1.105 1.1031 1.4037 1.4026 1.4105 1.0927 1.4135 1.0946 1.4221 1.4192 1.5175 1.0959 1.0956 1.1003 1.0994 1.1014 1.1055 1.1062 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 4 4 8 6 6 11 10 10 13 1 1 13 10 10 10 11 11 21 7 7 7 9 9 23 2 2 2 9 9 25 1 1 14 5 5 7 12 12 17 12 12 18 17 17 18 14 14 16 15 15 16 2 2 2 33 33 34 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 8 12 8 12 12 11 19 19 13 27 27 13 28 28 11 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 14 15 15 7 8 8 17 29 29 18 30 30 18 20 20 16 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">120.8903 110.5264 110.331 99.7864 109.041 104.7211 102.8742 103.903 95.9489 120.3461 119.125 120.5121 121.4483 110.2254 124.5659 113.0548 108.4781 108.7064 108.0035 110.9242 107.4969 114.1758 107.7239 107.7589 110.4192 108.448 108.1299 107.4064 104.7717 105.7023 112.5053 114.5621 111.0941 118.9908 116.709 124.2384 123.2845 122.0297 114.6567 117.0633 120.727 122.1974 117.295 120.5831 122.1115 118.8326 120.2784 120.887 121.426 119.04 119.5334 121.1438 119.2382 119.617 106.0308 106.1779 109.7001 110.8949 112.4009 111.306 111.2067 110.9875 111.7221 107.0086 107.962 107.7505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">3 3 4 4 12 12 3 3 4 4 8 8 6 6 6 19 19 19 6 6 6 11 11 11 13 13 13 27 27 27 10 10 27 27 1 1 28 28 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 1 1 15 15 1 1 14 14 12 12 29 29 12 12 30 30 18 18 20 20 17 17 20 20 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 19 19 19 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">13 28 13 28 13 28 14 15 14 15 14 15 9 25 26 9 25 26 33 34 35 33 34 35 9 23 24 9 23 24 5 8 5 8 5 7 5 7 7 23 24 7 23 24 7 23 24 2 25 26 2 25 26 2 25 26 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">50.4061 -108.6706 178.7862 19.7096 -68.4075 132.5159 -32.8899 144.3717 -167.8873 9.3744 86.0556 -96.6827 -50.2731 69.5627 -173.0011 -156.0342 -36.1984 81.2378 -41.7207 76.2968 -163.3237 63.1461 -178.8364 -58.4569 80.6164 -156.3619 -39.9141 -97.8992 25.1224 141.5703 2.4964 -175.5755 -179.0087 2.9194 16.2125 -165.6887 172.2002 -9.701 60.9166 -60.63 -178.9379 -179.3222 59.1313 -59.1766 -62.7178 175.7357 57.4278 166.263 51.4837 -76.6638 46.2297 -68.5496 163.3029 -71.3324 173.8884 45.7408 177.3164 -3.9334 0.2755 179.0257 -177.4505 1.4004 -0.348 178.503 -0.0262 179.6975 -178.7566 0.9671 0.1726 179.7989 -178.6596 0.9667 -0.1292 -179.8516 -179.6191 0.6585 0.0532 -179.5717 179.5398 -0.0851 -54.916 64.0901 -175.6234 125.6047 -115.3891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.328708"
                                 y3="-1.691618"
                                 z3="0.826767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.919006"
                                 y3="1.694422"
                                 z3="0.838982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.698088"
                                 y3="-2.720419"
                                 z3="-0.10557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.74693"
                                 y3="-1.79863"
                                 z3="2.213655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.092876"
                                 y3="-1.13598"
                                 z3="-1.113199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.637593"
                                 y3="1.906042"
                                 z3="-0.443262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.670786"
                                 y3="-1.828287"
                                 z3="0.214342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.583691"
                                 y3="-1.742659"
                                 z3="1.037044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.262592"
                                 y3="-0.001412"
                                 z3="-0.48897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.684954"
                                 y3="-1.395949"
                                 z3="-0.779968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.150577"
                                 y3="0.027979"
                                 z3="0.745213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.676707"
                                 y3="-0.132028"
                                 z3="0.227132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.317731"
                                 y3="-1.530312"
                                 z3="-0.029317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.52012"
                                 y3="0.16403"
                                 z3="-1.134131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.151546"
                                 y3="0.856051"
                                 z3="1.102454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.308382"
                                 y3="2.425555"
                                 z3="-0.739681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.834488"
                                 y3="1.434931"
                                 z3="-1.615718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.465491"
                                 y3="2.126334"
                                 z3="0.62712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.168875"
                                 y3="1.312978"
                                 z3="2.099261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.644919"
                                 y3="3.780842"
                                 z3="-1.26307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.848656"
                                 y3="0.325857"
                                 z3="-1.381709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.434572"
                                 y3="0.732183"
                                 z3="-0.401182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.488503"
                                 y3="-2.165873"
                                 z3="-0.795927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.212935"
                                 y3="-1.399456"
                                 z3="-1.794941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.915175"
                                 y3="-0.765847"
                                 z3="0.693475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5778"
                                 y3="-0.140403"
                                 z3="1.669663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.008164"
                                 y3="-1.953388"
                                 z3="1.162384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.228339"
                                 y3="-2.09306"
                                 z3="1.935271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.136763"
                                 y3="-0.60248"
                                 z3="-1.824666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.28279"
                                 y3="0.624841"
                                 z3="2.166951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.706718"
                                 y3="1.656852"
                                 z3="-2.674109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.835503"
                                 y3="2.886207"
                                 z3="1.31224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.886486"
                                 y3="0.552479"
                                 z3="1.776836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.754717"
                                 y3="2.214732"
                                 z3="2.313131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7063"
                                 y3="0.981727"
                                 z3="3.029477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.796962"
                                 y3="4.225698"
                                 z3="-1.805991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.486898"
                                 y3="3.734281"
                                 z3="-1.971516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.928906"
                                 y3="4.490481"
                                 z3="-0.474573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2693999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3796270 0.1242640 0.1060758</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.5796 -139.6178 -128.0395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.3602 28.5264 1.7564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5007 -3.5388 8.0395 -36.3602 28.5264 1.7564</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.4690 10.0576 -91.2893 -37.3305 -16.1328 75.3298 6.6791 5.2784 -17.6995 24.3114</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10029.5847 -2716.3008 -1107.5047 -824.6122 405.1715 -496.5348 142.2635 -251.5380 177.6091 -2144.4893 -1678.0805 -613.8661 288.0296 -19.1263 -144.9408</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="-2.31911"
                                 y3="-1.799867"
                                 z3="0.607894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.947843"
                                 y3="1.816411"
                                 z3="0.447289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.647531"
                                 y3="-2.808627"
                                 z3="-0.609728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.921823"
                                 y3="-2.062976"
                                 z3="2.096701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.170802"
                                 y3="-1.186455"
                                 z3="-1.157903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.98039"
                                 y3="1.394879"
                                 z3="-0.805482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.75733"
                                 y3="-1.990048"
                                 z3="0.360175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.50428"
                                 y3="-1.816146"
                                 z3="0.994888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.408982"
                                 y3="-0.316063"
                                 z3="-0.597117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.885606"
                                 y3="-1.771689"
                                 z3="-0.567535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9353"
                                 y3="0.158536"
                                 z3="0.757429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.684421"
                                 y3="-0.024264"
                                 z3="0.10261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.464342"
                                 y3="-1.648719"
                                 z3="-0.014896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.489173"
                                 y3="0.356533"
                                 z3="-1.234303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.196933"
                                 y3="0.821486"
                                 z3="1.097255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.350161"
                                 y3="2.588537"
                                 z3="-0.61768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.830568"
                                 y3="1.680442"
                                 z3="-1.580866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.527737"
                                 y3="2.142266"
                                 z3="0.717765">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="6.049229"
                                 y3="1.675428"
                                 z3="2.022487">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.716973"
                                 y3="4.004752"
                                 z3="-1.021072">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.24149"
                                 y3="-0.256389"
                                 z3="-1.328642">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.600088"
                                 y3="0.344183"
                                 z3="-0.959647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.696228"
                                 y3="-2.46743"
                                 z3="-0.281407">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.544147"
                                 y3="-2.040812"
                                 z3="-1.582185">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.669167"
                                 y3="-0.542105"
                                 z3="1.195123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.151203"
                                 y3="0.41984"
                                 z3="1.488062">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.943623"
                                 y3="-2.372976"
                                 z3="1.286835">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.336408"
                                 y3="-2.290109"
                                 z3="1.890747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.070504"
                                 y3="-0.345595"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.347497"
                                 y3="0.454165"
                                 z3="2.117379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.686486"
                                 y3="2.01368"
                                 z3="-2.614935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.933748"
                                 y3="2.829052"
                                 z3="1.468705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.646554"
                                 y3="0.760309"
                                 z3="1.894673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.693114"
                                 y3="2.566545"
                                 z3="2.02681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.411199"
                                 y3="1.638338"
                                 z3="2.91955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.863536"
                                 y3="4.517424"
                                 z3="-1.501655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.548062"
                                 y3="4.006097"
                                 z3="-1.751152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.031091"
                                 y3="4.608068"
                                 z3="-0.152911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2693999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.118612 0.000000 1.614950 8.955332 0.000000 1.627586 8.927590 2.820636 0.000000 3.113514 5.866342 3.297717 4.574392 0.000000 9.004761 1.677282 9.599417 9.981424 6.367009 0.000000 4.088385 4.967503 4.584058 4.991525 2.338246 5.536309 0.000000 1.855703 6.574267 2.855405 2.668226 2.342383 7.456740 2.355416 0.000000 6.038605 2.829545 6.549380 7.098412 3.399687 3.095623 2.539013 4.483118 0.000000 5.335869 4.261120 5.629621 6.396033 2.839225 4.434124 1.476934 3.732890 1.547140 0.000000 6.555558 1.967226 7.348935 7.331365 4.432713 2.855455 3.085089 4.864733 1.528742 2.565766 0.000000 1.881895 7.858648 2.874276 2.861661 3.330447 8.827092 4.864134 2.959732 6.140385 5.876035 6.654541 0.000000 2.856277 5.685290 3.373866 4.012053 1.267407 6.349433 1.388885 1.409228 3.284182 2.486574 3.988760 3.545049 0.000000 2.841244 7.763260 3.230079 4.139661 3.076055 8.543743 5.107014 3.691833 5.970479 5.819120 6.729046 1.403732 3.772431 0.000000 2.807408 8.231022 4.048871 3.065078 4.523185 9.390018 5.743930 3.770672 6.913973 6.818604 7.171034 1.402598 4.554528 2.480579 0.000000 4.671529 8.401620 5.442714 5.402584 5.190336 9.408468 6.928644 5.486406 7.356843 7.609131 7.802164 2.790835 5.733072 2.470500 2.467174 0.000000 4.143043 8.039625 4.596559 5.248428 4.172075 8.849618 6.187805 4.926687 6.624634 6.754161 7.318523 2.400306 4.938826 1.410458 2.836258 1.422091 0.000000 4.124713 8.486153 5.200802 4.466840 5.317678 9.658330 6.718320 4.988699 7.475986 7.622467 7.722284 2.404881 5.553832 2.842188 1.413472 1.419192 2.446024 0.000000 9.171033 1.927220 10.132569 9.719102 7.270569 2.842684 5.883824 7.496368 4.218918 5.347835 2.893100 9.102282 6.811156 9.233119 9.331494 9.805752 9.583056 9.676699 0.000000 6.188792 9.056708 6.909056 6.868049 6.487075 10.044738 8.234893 6.947543 8.344364 8.784476 8.747212 4.308341 7.103346 3.855187 3.858877 1.517544 2.549805 2.555038 10.491315 0.000000 7.012415 2.819461 7.381692 8.143083 4.179077 2.454415 3.468246 5.509444 1.109847 2.171138 2.148862 7.076059 4.234544 6.759172 7.897907 8.138319 7.336821 8.384642 4.269649 9.032666 0.000000 5.590406 3.107874 6.131897 6.754789 2.878123 3.543187 2.810837 4.257268 1.105289 2.170757 2.183027 5.402794 3.070117 5.096682 6.169612 6.368636 5.627034 6.602806 4.749938 7.301287 1.786350 0.000000 6.117253 4.522038 6.361407 7.043975 3.851983 4.517685 2.097343 4.438172 2.193299 1.105908 2.834084 6.843188 3.344608 6.866001 7.761015 8.679141 7.841715 8.627474 5.292241 9.868728 2.506534 3.093008 0.000000 5.339079 4.977417 5.337484 6.588742 2.557872 4.920875 2.096287 3.998086 2.166346 1.103873 3.499461 5.851746 2.633576 5.585928 6.952133 7.556720 6.537223 7.723709 6.252175 8.721543 2.475767 2.465539 1.789222 0.000000 7.124803 2.489883 7.869478 7.794166 5.117344 3.077927 3.357450 5.331776 2.202564 2.792835 1.105005 7.452316 4.513235 7.612588 7.984015 8.797545 8.300111 8.638458 2.739810 9.793507 2.575642 3.116028 2.614120 3.804638 0.000000 5.968762 2.502306 6.960535 6.589118 4.296989 3.770323 3.003759 4.313400 2.226202 3.016425 1.103137 6.014252 3.709049 6.263316 6.372824 7.169737 6.840250 6.940342 3.203227 8.143659 3.095130 2.510126 3.429927 3.981173 1.820815 0.000000 4.354343 5.223135 4.986526 4.942120 3.244607 5.905084 1.019823 2.527355 3.150785 2.165079 3.264292 5.323310 2.099363 5.784120 6.055233 7.501196 6.888164 7.116673 5.812638 8.834263 4.074415 3.586166 2.353706 2.949956 3.284675 3.049355 0.000000 2.411878 6.846195 3.444202 2.603532 3.281704 7.794275 2.610828 1.027319 4.910628 4.085741 5.052500 3.720840 2.164268 4.626559 4.300495 6.259081 5.834226 5.586270 7.517924 7.715710 5.954631 4.866954 4.583868 4.518960 5.347447 4.435021 2.360109 0.000000 2.960998 7.728093 2.867228 4.486176 2.524446 8.317306 4.768310 3.652830 5.646356 5.341718 6.610959 2.175286 3.450293 1.092692 3.460321 3.470845 2.196766 3.934461 9.266591 4.745184 6.344055 4.825935 6.369687 4.930621 7.443960 6.303716 5.546285 4.648823 0.000000 2.901169 8.570740 4.309626 2.552964 5.079127 9.820262 5.926315 3.807648 7.322005 7.142462 7.414580 2.174364 4.847560 3.461217 1.094645 3.469308 3.930392 2.200247 9.476231 4.753215 8.364967 6.697309 7.993995 7.390748 8.130807 6.529191 6.056277 4.080326 4.346278 0.000000 5.006469 8.227947 5.222740 6.234903 4.530772 8.875347 6.680465 5.697404 6.830375 7.040531 7.659141 3.396803 5.486446 2.165921 3.932205 2.181731 1.095950 3.439640 9.896101 2.750758 7.403015 5.785764 8.140316 6.698134 8.669153 7.311192 7.476929 6.659327 2.524953 5.026312 0.000000 4.977443 8.997299 6.144727 5.034909 6.314324 10.272239 7.539292 5.793412 8.250760 8.474472 8.340233 3.401242 6.449395 3.937817 2.170528 2.179776 3.440377 1.095641 10.064658 2.761928 9.174945 7.400167 9.451568 8.659482 9.243900 7.483395 7.850966 6.270947 5.030079 2.530722 4.347022 0.000000 9.412408 2.468986 10.265931 9.978256 7.419129 2.852594 5.815811 7.653899 4.224863 5.159284 3.001059 9.533842 6.904318 9.665145 9.875923 10.468459 10.136165 10.334946 1.100262 11.244139 4.148224 4.969325 4.884469 6.063379 2.468950 3.535354 5.683705 7.620158 9.594983 10.001219 10.440936 10.789065 0.000000 10.114299 2.470538 11.094659 10.671662 8.171167 3.146848 6.921139 8.489719 5.097053 6.328350 3.874967 9.917308 7.793241 9.991667 10.085749 10.385623 10.222573 10.313069 1.099407 10.942025 5.023790 5.532692 6.296832 7.174016 3.801549 4.176568 6.892322 8.545161 10.058385 10.260810 10.479902 10.644744 1.811662 0.000000 8.770558 2.521603 9.857710 9.155112 7.215736 3.776123 5.750334 7.115524 4.493941 5.492419 3.007135 8.731465 6.624735 9.017395 8.836739 9.496120 9.390540 9.219890 1.101444 10.220173 4.796389 4.962394 5.481294 6.482419 2.877255 2.939639 5.548017 7.037479 9.149625 8.874712 9.815494 9.531568 1.829592 1.817101 0.000000 6.682422 8.491849 7.383307 7.500215 6.469900 9.404785 8.195487 7.205063 7.970274 8.571940 8.386151 4.820029 7.162859 4.186245 4.530501 2.176883 2.838280 3.317886 9.996695 1.105507 8.561579 6.896441 9.659591 8.500587 9.466418 7.868017 8.852236 8.014816 4.948470 5.462755 2.745810 3.580361 10.774636 10.372345 9.813635 0.000000 6.651506 9.989999 7.166263 7.367786 7.041464 10.888574 8.953737 7.602067 9.128385 9.489108 9.646975 4.811798 7.753432 4.222022 4.481151 2.174673 2.896110 3.257374 11.488035 1.106222 9.777705 8.070448 10.584659 9.321646 10.692240 9.090238 9.594994 8.404978 5.011872 5.387309 2.860298 3.482857 12.212559 11.946101 11.252049 1.778013 0.000000 6.676176 9.422041 7.558458 7.126995 7.227891 10.534713 8.792281 7.417976 8.933033 9.418806 9.170084 4.830871 7.705540 4.649997 4.073933 2.181325 3.471499 2.663010 10.721268 1.102888 9.668551 7.924902 10.478103 9.459608 10.199803 8.474632 9.300809 8.087772 5.625472 4.782930 3.821043 2.409151 11.532994 11.132276 10.364176 1.786200 1.784378 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3482655 0.1222361 0.1020976</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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 66902 LenC2= 10962 LenP2D= 32848.</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= 252 RedAO= T EigKep= 8.45D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38.</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">-1672.11002863384</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1671.14762059760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.962408036239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.40957493989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.261954342297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.71420277979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304627839892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.93805102301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223848243218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.99246103244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054410009439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.99960773698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007146704534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00126269881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001654961836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132759907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064900257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00133878813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011189061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00134415983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005371698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132382735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020332478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132264407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001183284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132436965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001725587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132439821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132446910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132447127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132447136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132447142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.00132447140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1673.00132447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.669290916919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.661396238272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.458176802702e+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=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.91329275e-01 1.19144664e+00 1.45628323e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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">0.081120550 0.080129273 -0.010228702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.087229984 0.015672167 0.126532444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051254667 -0.136093341 -0.130149200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055665716 -0.011432272 0.169148722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012996161 0.017332097 -0.054858762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081975142 0.023287729 -0.147225649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005879911 0.008803045 -0.007503924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056029455 0.000876104 0.003363729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002121896 0.004791099 -0.014179033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004269941 -0.008680703 -0.007447545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013018688 -0.033191307 0.001917720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013356931 0.064019344 -0.025872316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016837586 -0.021305202 0.045739212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004032349 -0.015387845 -0.016403403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310348 -0.008722206 0.020571959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547556 0.007066299 0.001712899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065638 -0.002182020 0.000091997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565926 0.002362585 -0.003190308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028849569 -0.005840899 0.027527976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102669 0.012613998 -0.004787476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263565 -0.002265667 0.005369316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224351 -0.002178243 0.000752734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183718 0.003604482 -0.000041860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000773963 -0.000615284 0.011653648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005988807 0.002174647 -0.002138994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002233090 0.003494691 0.004003437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000564817 -0.004388754 0.007234888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008864485 0.000623830 0.000275240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003258581 0.003338592 0.004695812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484991 -0.001543750 -0.001081095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362366 0.000796867 -0.003959044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001638136 0.003213404 0.002731887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009399 -0.006062741 -0.007773288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680886 0.005918569 -0.001256461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005811388 -0.001763477 0.006429577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002514399 0.000861963 -0.002440367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002316946 -0.000120675 -0.002854048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812887 0.000793601 0.003638279</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.169148722</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036960990</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">-1673.11228782970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11231608591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028256202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11231182375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004262159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11231683485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005011099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230950487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007329973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230942934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230943798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230992549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230996534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230996920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230996950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230996961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11230996962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1673.11230997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.666835706001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.542426796109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400800987741e+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=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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=  31878 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="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="252">-88.318922 -88.187891 -18.775847 -18.772307 -18.743813 -18.723939 -14.049753 -14.042089 -10.045773 -9.965424 -9.950977 -9.943104 -9.941464 -9.938991 -9.934700 -9.933975 -9.930015 -9.927431 -9.909754 -9.909263 -7.908917 -7.784521 -5.928512 -5.927767 -5.925916 -5.804999 -5.803432 -5.797191 -0.993196 -0.969080 -0.892031 -0.874785 -0.866199 -0.831764 -0.811078 -0.739088 -0.735144 -0.703565 -0.701985 -0.673555 -0.650489 -0.619669 -0.589639 -0.577155 -0.568524 -0.544455 -0.538551 -0.534545 -0.499947 -0.468255 -0.448842 -0.444536 -0.430688 -0.427518 -0.422523 -0.412356 -0.408134 -0.405575 -0.402293 -0.401468 -0.391861 -0.386433 -0.378998 -0.368038 -0.358499 -0.358332 -0.343170 -0.339470 -0.334689 -0.328112 -0.323924 -0.317098 -0.304622 -0.273950 -0.260154 -0.256248 -0.253270 -0.249608 -0.243752 -0.239405 -0.228986 -0.226524 -0.200340 -0.179940 -0.100363 -0.080713 -0.061437 -0.033107 -0.031228 -0.021448 -0.019781 -0.015973 -0.000594 0.021120 0.030634 0.067451 0.074501 0.079024 0.083112 0.089403 0.097294 0.111874 0.121276 0.123237 0.125216 0.132220 0.134155 0.138038 0.141584 0.152760 0.156215 0.160648 0.165344 0.169156 0.172495 0.184866 0.192570 0.203563 0.209583 0.214922 0.232362 0.240335 0.242073 0.244970 0.248578 0.257204 0.265287 0.268282 0.274230 0.288188 0.295832 0.303387 0.308313 0.318679 0.322436 0.328477 0.333023 0.333538 0.337306 0.347844 0.355782 0.366414 0.371144 0.375146 0.384314 0.390413 0.393491 0.404202 0.410605 0.418114 0.421878 0.435515 0.444949 0.462117 0.470147 0.480213 0.485261 0.495028 0.508786 0.521133 0.531159 0.554867 0.563594 0.587074 0.597998 0.601923 0.603527 0.627889 0.630608 0.638413 0.658397 0.661432 0.678604 0.691384 0.706408 0.718775 0.725920 0.739522 0.751566 0.766954 0.774740 0.779907 0.787205 0.805340 0.813715 0.827931 0.853647 0.865556 0.877485 0.882223 0.893570 0.917238 0.926754 0.944947 0.951725 0.974338 0.978373 0.991875 0.997742 1.017991 1.027337 1.035763 1.047666 1.056011 1.058602 1.072710 1.081544 1.088822 1.115350 1.131017 1.156940 1.184115 1.209304 1.216319 1.259829 1.290672 1.331858 1.336560 1.408986 1.432709 1.437766 1.464864 1.588487 1.713577 5.049326 5.069816 5.079159 5.110696 5.128693 5.144640 7.371247 7.376940 22.270638 22.341341 22.472880 22.509441 22.525598 22.550707 22.578163 22.593857 22.634963 22.643788 22.682252 22.758497 31.429867 31.489732 41.420547 41.429105 41.446664 41.552198 191.608791 191.617181</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.666835706001D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5552.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T12:44:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">1.156890 0.857065 -0.493726 -0.583228 -0.273213 -0.709460 -0.380642 -0.734797 -0.356530 -0.398309 -0.682521 -0.154058 0.406637 -0.136157 -0.244129 0.487849 -0.373746 -0.414304 -0.860751 -0.816931 0.262408 0.238040 0.218467 0.268127 0.265088 0.233857 0.281085 0.344833 0.302984 0.283012 0.250869 0.249893 0.276645 0.275989 0.242455 0.238723 0.241351 0.230234</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74105 1.22735 0.97809 1.00477 1.14747 0.57813 1.79427 1.79856 1.79720 0.21071 0.20868 0.20752 0.65202 0.72180 0.71858 0.47945 0.47544 0.25811 0.74118 1.22713 0.98039 1.00471 1.13237 0.79092 1.79669 1.80113 1.79242 0.21017 0.21028 0.21066 0.68554 0.73492 0.63307 0.44266 0.62899 0.31339 1.13289 0.85885 0.98415 1.01761 1.17571 1.09250 0.98812 0.45902 0.40834 0.36471 1.13286 0.85889 0.97925 1.01439 1.16792 1.23558 0.86196 0.47651 0.50271 0.31803 1.13250 0.85921 0.96978 0.86331 1.27514 1.07081 1.04128 0.44118 0.38250 0.26234 1.13287 0.85902 0.97214 1.03803 1.05338 1.22573 0.96985 0.44813 0.53572 0.40178 1.15913 0.83124 0.82120 0.69612 0.94558 1.17265 0.99937 0.11605 0.45128 0.19235 1.15938 0.83092 0.82204 0.83065 0.87537 1.17805 0.98430 0.23813 0.50957 0.24830 1.17426 0.81427 0.72357 0.61771 0.93686 0.86599 0.87151 0.15861 0.08658 0.08830 1.17434 0.81426 0.73355 0.63527 0.83266 0.89984 0.89185 0.11697 0.11828 0.18038 1.17442 0.81412 0.72361 0.76106 0.89585 0.80634 0.91022 0.21008 0.19309 0.15250 1.17446 0.81390 0.75269 0.57172 0.86627 0.76607 0.93914 0.23535 -0.03193 -0.03203 1.17450 0.81453 0.79701 0.10224 0.84800 0.79191 0.84965 0.03941 0.12876 0.05133 1.17440 0.81401 0.76120 0.53222 0.76879 0.92607 0.91354 0.18137 0.04689 0.06498 1.17439 0.81405 0.75613 0.54276 0.76967 0.89773 0.94571 0.18907 -0.01399 0.17947 1.17447 0.81404 0.76344 0.38597 0.75698 0.89394 0.90699 0.14991 -0.10653 -0.19398 1.17439 0.81405 0.75239 0.56236 0.78548 0.89554 0.93127 0.20907 0.04708 0.17976 1.17440 0.81406 0.75337 0.55102 0.79113 0.90157 0.91610 0.24214 0.14549 0.10732 1.17433 0.81429 0.72915 0.79586 0.88748 0.95664 0.83817 0.21771 0.25042 0.14022 1.17419 0.81433 0.72328 0.73483 0.92622 0.87358 0.93543 0.22304 0.14965 0.24487 0.50092 0.23096 0.50970 0.24166 0.51415 0.26774 0.50889 0.21947 0.50884 0.24095 0.50919 0.23308 0.49678 0.20793 0.48231 0.18346 0.50362 0.19006 0.50628 0.20296 0.51374 0.24031 0.51463 0.24045 0.50235 0.21975 0.50482 0.22361 0.50442 0.25575 0.50690 0.25581 0.50608 0.25316 0.51077 0.26155</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">1.000802 0.663377 -0.481896 -0.548110 -0.298043 -0.636648 -0.384977 -0.676705 -0.337660 -0.397417 -0.641283 -0.055645 0.402638 -0.183485 -0.254994 0.454762 -0.351397 -0.396605 -0.804263 -0.799423 0.268115 0.248645 0.218112 0.271637 0.250212 0.257736 0.295293 0.334224 0.306323 0.290759 0.245947 0.244911 0.277904 0.271580 0.239833 0.237298 0.240767 0.227677</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">5.44267105e-01 1.44870263e+00 1.98431948e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3834 3.6822 5.0436</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.0640 -130.5523 -129.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.5300 29.5322 -0.3087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.6052 6.9065 7.6987 -33.5300 29.5322 -0.3087</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-198.0817 23.0725 -52.8179 -6.0165 21.6653 105.4750 -9.4426 8.4060 -0.5682 26.7871</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11001.4012 -2985.1176 -1012.0587 -667.1519 590.0910 -428.1602 87.2161 -167.5705 143.0520 -2070.3047 -1763.4147 -650.8999 289.0754 22.2403 -144.3774</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">-1673.11231</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.635E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.819E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.858593,5.1347858,5.7238072,-24.9287457,21.9564521,-0.229518</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5442671 1.4487026 1.9843195</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="-2.31910968"
                        y3="-1.79986666"
                        z3="0.607894">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017813 0.000043710 -0.000042488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042432 0.000002580 0.000074902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007461 -0.000013871 -0.000011763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017798 -0.000008241 0.000059114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006701 -0.000017850 0.000043047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042518 -0.000015705 -0.000044361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017224 0.000001763 0.000022455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000036467 0.000003257 -0.000008581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002224 -0.000020896 0.000021293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013202 0.000016405 -0.000008210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019237 0.000016510 -0.000012717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008214 -0.000042033 0.000012650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010883 0.000024684 -0.000056926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007517 0.000011362 0.000007354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000510 0.000015386 -0.000009027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001617 0.000002102 -0.000004780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005272 -0.000001436 -0.000000495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005822 -0.000001116 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018177 -0.000002821 -0.000051260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003742 0.000001341 -0.000002124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002517 0.000010466 0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001590 0.000004134 -0.000005587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004750 -0.000014085 0.000000589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002438 -0.000010154 0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007500 -0.000010669 0.000001681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004739 0.000003635 0.000003553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008334 -0.000012135 -0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013000 0.000014734 0.000009040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002838 -0.000000160 -0.000001867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001065 0.000003073 0.000001205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000295 -0.000002961 -0.000001454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000709 0.000001511 -0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003388 0.000000714 0.000010177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000005 -0.000003238 0.000001882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001919 0.000000471 -0.000001583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004046 0.000000828 0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007651 -0.000000137 -0.000004937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000780 -0.000001158 -0.000004897</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.94784342"
                        y3="1.81641077"
                        z3="0.44728868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.64753118"
                        y3="-2.80862738"
                        z3="-0.60972815"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.92182329"
                        y3="-2.06297633"
                        z3="2.09670067"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.17080161"
                        y3="-1.18645523"
                        z3="-1.15790342"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.98039"
                        y3="1.39487937"
                        z3="-0.80548161"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.75733017"
                        y3="-1.99004756"
                        z3="0.36017505"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.50428018"
                        y3="-1.81614642"
                        z3="0.99488786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.4089818"
                        y3="-0.31606345"
                        z3="-0.59711736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88560626"
                        y3="-1.77168861"
                        z3="-0.56753483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.93530005"
                        y3="0.15853632"
                        z3="0.75742867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68442128"
                        y3="-0.02426446"
                        z3="0.10260972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.46434221"
                        y3="-1.64871866"
                        z3="-0.01489606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48917309"
                        y3="0.3565325"
                        z3="-1.2343034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.19693321"
                        y3="0.8214862"
                        z3="1.09725476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3501609"
                        y3="2.58853723"
                        z3="-0.61767981"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83056767"
                        y3="1.68044152"
                        z3="-1.58086572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.52773686"
                        y3="2.14226588"
                        z3="0.71776537"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.04922889"
                        y3="1.67542795"
                        z3="2.02248735"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7169729"
                        y3="4.00475222"
                        z3="-1.0210716"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.24149047"
                        y3="-0.25638894"
                        z3="-1.32864199"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.60008768"
                        y3="0.34418325"
                        z3="-0.95964692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69622849"
                        y3="-2.46742957"
                        z3="-0.28140725"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.54414728"
                        y3="-2.04081179"
                        z3="-1.58218508"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.66916722"
                        y3="-0.54210546"
                        z3="1.19512274"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15120337"
                        y3="0.41984038"
                        z3="1.48806175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94362298"
                        y3="-2.37297639"
                        z3="1.28683517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.33640752"
                        y3="-2.29010864"
                        z3="1.89074697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.07050368"
                        y3="-0.34559507"
                        z3="-1.95936096"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.34749737"
                        y3="0.45416513"
                        z3="2.11737857"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.68648638"
                        y3="2.01367984"
                        z3="-2.61493472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.93374756"
                        y3="2.82905204"
                        z3="1.46870476"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.64655386"
                        y3="0.76030891"
                        z3="1.89467316"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.6931136"
                        y3="2.56654541"
                        z3="2.02680979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41119938"
                        y3="1.6383385"
                        z3="2.91954963"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.86353624"
                        y3="4.51742406"
                        z3="-1.50165473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.54806163"
                        y3="4.00609665"
                        z3="-1.75115233"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.03109112"
                        y3="4.6080675"
                        z3="-0.15291075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2693999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O4S2)]</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="-2.31911"
                        y3="-1.79987"
                        z3="0.60789"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.94784"
                        y3="1.81641"
                        z3="0.44729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.64753"
                        y3="-2.80863"
                        z3="-0.60973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.92182"
                        y3="-2.06298"
                        z3="2.0967"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.1708"
                        y3="-1.18646"
                        z3="-1.1579"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.98039"
                        y3="1.39488"
                        z3="-0.80548"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.75733"
                        y3="-1.99005"
                        z3="0.36018"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.50428"
                        y3="-1.81615"
                        z3="0.99489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.40898"
                        y3="-0.31606"
                        z3="-0.59712"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88561"
                        y3="-1.77169"
                        z3="-0.56754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9353"
                        y3="0.15854"
                        z3="0.75743"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68442"
                        y3="-0.02426"
                        z3="0.10261"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.46434"
                        y3="-1.64872"
                        z3="-0.0149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48917"
                        y3="0.35653"
                        z3="-1.2343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.19693"
                        y3="0.82149"
                        z3="1.09726"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.35016"
                        y3="2.58854"
                        z3="-0.61768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.83057"
                        y3="1.68044"
                        z3="-1.58087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.52774"
                        y3="2.14227"
                        z3="0.71777"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.04923"
                        y3="1.67543"
                        z3="2.02249"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.71697"
                        y3="4.00475"
                        z3="-1.02107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.24149"
                        y3="-0.25639"
                        z3="-1.32864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.60009"
                        y3="0.34418"
                        z3="-0.95965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69623"
                        y3="-2.46743"
                        z3="-0.28141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.54415"
                        y3="-2.04081"
                        z3="-1.58219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.66917"
                        y3="-0.54211"
                        z3="1.19512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1512"
                        y3="0.41984"
                        z3="1.48806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94362"
                        y3="-2.37298"
                        z3="1.28684"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.33641"
                        y3="-2.29011"
                        z3="1.89075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0705"
                        y3="-0.3456"
                        z3="-1.95936"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3475"
                        y3="0.45417"
                        z3="2.11738"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.68649"
                        y3="2.01368"
                        z3="-2.61494"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.93375"
                        y3="2.82905"
                        z3="1.46871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.64655"
                        y3="0.76031"
                        z3="1.89467"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.69311"
                        y3="2.56655"
                        z3="2.02681"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4112"
                        y3="1.63834"
                        z3="2.91955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.86354"
                        y3="4.51742"
                        z3="-1.50166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.54806"
                        y3="4.0061"
                        z3="-1.75115"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.03109"
                        y3="4.60807"
                        z3="-0.15291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C12H18N2O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2693999999998</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/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-5746.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=000285193-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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="38">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="38">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000220 0.000057 0.094914 0.028039</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.436080e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1801.6777792172</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.31911"
                                 y3="-1.799867"
                                 z3="0.607894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.947843"
                                 y3="1.816411"
                                 z3="0.447289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.647531"
                                 y3="-2.808627"
                                 z3="-0.609728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.921823"
                                 y3="-2.062976"
                                 z3="2.096701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.170802"
                                 y3="-1.186455"
                                 z3="-1.157903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.98039"
                                 y3="1.394879"
                                 z3="-0.805482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.75733"
                                 y3="-1.990048"
                                 z3="0.360175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.50428"
                                 y3="-1.816146"
                                 z3="0.994888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.408982"
                                 y3="-0.316063"
                                 z3="-0.597117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.885606"
                                 y3="-1.771689"
                                 z3="-0.567535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9353"
                                 y3="0.158536"
                                 z3="0.757429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.684421"
                                 y3="-0.024264"
                                 z3="0.10261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.464342"
                                 y3="-1.648719"
                                 z3="-0.014896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.489173"
                                 y3="0.356533"
                                 z3="-1.234303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.196933"
                                 y3="0.821486"
                                 z3="1.097255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.350161"
                                 y3="2.588537"
                                 z3="-0.61768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.830568"
                                 y3="1.680442"
                                 z3="-1.580866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.527737"
                                 y3="2.142266"
                                 z3="0.717765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.049229"
                                 y3="1.675428"
                                 z3="2.022487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.716973"
                                 y3="4.004752"
                                 z3="-1.021072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.24149"
                                 y3="-0.256389"
                                 z3="-1.328642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.600088"
                                 y3="0.344183"
                                 z3="-0.959647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.696228"
                                 y3="-2.46743"
                                 z3="-0.281407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.544147"
                                 y3="-2.040812"
                                 z3="-1.582185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.669167"
                                 y3="-0.542105"
                                 z3="1.195123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.151203"
                                 y3="0.41984"
                                 z3="1.488062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.943623"
                                 y3="-2.372976"
                                 z3="1.286835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.336408"
                                 y3="-2.290109"
                                 z3="1.890747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.070504"
                                 y3="-0.345595"
                                 z3="-1.959361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.347497"
                                 y3="0.454165"
                                 z3="2.117379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.686486"
                                 y3="2.01368"
                                 z3="-2.614935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.933748"
                                 y3="2.829052"
                                 z3="1.468705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.646554"
                                 y3="0.760309"
                                 z3="1.894673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.693114"
                                 y3="2.566545"
                                 z3="2.02681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.411199"
                                 y3="1.638338"
                                 z3="2.91955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.863536"
                                 y3="4.517424"
                                 z3="-1.501655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.548062"
                                 y3="4.006097"
                                 z3="-1.751152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.031091"
                                 y3="4.608068"
                                 z3="-0.152911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2693999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.118612 0.000000 1.614949 8.955332 0.000000 1.627586 8.927589 2.820636 0.000000 3.113515 5.866342 3.297717 4.574392 0.000000 9.004762 1.677283 9.599417 9.981424 6.367009 0.000000 4.088386 4.967504 4.584058 4.991524 2.338246 5.536309 0.000000 1.855704 6.574267 2.855405 2.668226 2.342382 7.456739 2.355416 0.000000 6.038606 2.829545 6.549380 7.098412 3.399687 3.095622 2.539013 4.483118 0.000000 5.335869 4.261121 5.629620 6.396033 2.839224 4.434124 1.476934 3.732890 1.547141 0.000000 6.555559 1.967226 7.348935 7.331364 4.432713 2.855456 3.085090 4.864733 1.528741 2.565766 0.000000 1.881895 7.858648 2.874276 2.861661 3.330447 8.827092 4.864134 2.959732 6.140385 5.876035 6.654541 0.000000 2.856277 5.685290 3.373865 4.012052 1.267406 6.349433 1.388885 1.409228 3.284183 2.486574 3.988760 3.545049 0.000000 2.841245 7.763260 3.230079 4.139662 3.076055 8.543743 5.107014 3.691832 5.970479 5.819120 6.729045 1.403732 3.772432 0.000000 2.807408 8.231021 4.048871 3.065077 4.523185 9.390018 5.743930 3.770671 6.913973 6.818604 7.171034 1.402598 4.554528 2.480578 0.000000 4.671529 8.401619 5.442714 5.402584 5.190336 9.408468 6.928644 5.486406 7.356843 7.609131 7.802165 2.790834 5.733072 2.470499 2.467175 0.000000 4.143044 8.039625 4.596559 5.248429 4.172076 8.849618 6.187806 4.926688 6.624634 6.754161 7.318524 2.400307 4.938826 1.410458 2.836258 1.422090 0.000000 4.124714 8.486153 5.200802 4.466840 5.317679 9.658330 6.718320 4.988699 7.475986 7.622467 7.722285 2.404880 5.553832 2.842187 1.413472 1.419191 2.446023 0.000000 9.171033 1.927220 10.132568 9.719102 7.270568 2.842685 5.883825 7.496368 4.218918 5.347835 2.893100 9.102281 6.811156 9.233118 9.331494 9.805753 9.583057 9.676700 0.000000 6.188793 9.056708 6.909055 6.868049 6.487075 10.044738 8.234893 6.947542 8.344364 8.784476 8.747212 4.308340 7.103346 3.855186 3.858877 1.517544 2.549804 2.555038 10.491316 0.000000 7.012415 2.819462 7.381691 8.143082 4.179076 2.454416 3.468246 5.509443 1.109847 2.171138 2.148862 7.076059 4.234543 6.759171 7.897907 8.138319 7.336821 8.384642 4.269649 9.032666 0.000000 5.590406 3.107874 6.131897 6.754789 2.878122 3.543186 2.810837 4.257268 1.105288 2.170757 2.183027 5.402794 3.070118 5.096682 6.169612 6.368636 5.627035 6.602806 4.749938 7.301287 1.786350 0.000000 6.117253 4.522038 6.361406 7.043975 3.851983 4.517685 2.097343 4.438172 2.193300 1.105908 2.834084 6.843187 3.344608 6.866001 7.761014 8.679140 7.841715 8.627474 5.292241 9.868728 2.506534 3.093008 0.000000 5.339079 4.977418 5.337484 6.588742 2.557872 4.920875 2.096287 3.998085 2.166347 1.103873 3.499462 5.851745 2.633576 5.585928 6.952133 7.556719 6.537224 7.723709 6.252176 8.721543 2.475767 2.465539 1.789222 0.000000 7.124803 2.489882 7.869478 7.794166 5.117344 3.077927 3.357450 5.331775 2.202563 2.792835 1.105004 7.452315 4.513235 7.612588 7.984015 8.797545 8.300112 8.638458 2.739809 9.793507 2.575642 3.116028 2.614121 3.804638 0.000000 5.968762 2.502306 6.960534 6.589117 4.296988 3.770324 3.003760 4.313399 2.226202 3.016425 1.103138 6.014251 3.709049 6.263315 6.372824 7.169737 6.840250 6.940342 3.203227 8.143659 3.095131 2.510126 3.429927 3.981173 1.820815 0.000000 4.354344 5.223135 4.986526 4.942120 3.244606 5.905083 1.019822 2.527355 3.150785 2.165079 3.264292 5.323310 2.099363 5.784119 6.055233 7.501196 6.888164 7.116673 5.812638 8.834263 4.074414 3.586165 2.353705 2.949956 3.284675 3.049355 0.000000 2.411878 6.846195 3.444202 2.603532 3.281704 7.794275 2.610829 1.027319 4.910628 4.085742 5.052500 3.720840 2.164268 4.626559 4.300495 6.259081 5.834227 5.586270 7.517925 7.715710 5.954631 4.866955 4.583868 4.518960 5.347447 4.435021 2.360110 0.000000 2.960998 7.728093 2.867228 4.486177 2.524447 8.317306 4.768311 3.652830 5.646357 5.341718 6.610959 2.175287 3.450293 1.092692 3.460321 3.470844 2.196766 3.934461 9.266591 4.745183 6.344055 4.825935 6.369687 4.930621 7.443961 6.303716 5.546285 4.648823 0.000000 2.901170 8.570740 4.309626 2.552964 5.079127 9.820261 5.926314 3.807648 7.322004 7.142462 7.414580 2.174364 4.847560 3.461217 1.094645 3.469308 3.930393 2.200248 9.476231 4.753215 8.364967 6.697309 7.993995 7.390748 8.130806 6.529190 6.056276 4.080326 4.346278 0.000000 5.006469 8.227947 5.222740 6.234903 4.530773 8.875346 6.680465 5.697404 6.830375 7.040531 7.659141 3.396803 5.486446 2.165921 3.932205 2.181732 1.095950 3.439641 9.896101 2.750758 7.403014 5.785764 8.140316 6.698134 8.669153 7.311192 7.476929 6.659327 2.524953 5.026313 0.000000 4.977443 8.997299 6.144726 5.034909 6.314325 10.272240 7.539293 5.793412 8.250761 8.474472 8.340233 3.401242 6.449395 3.937817 2.170528 2.179776 3.440377 1.095642 10.064659 2.761929 9.174945 7.400168 9.451569 8.659482 9.243900 7.483395 7.850966 6.270948 5.030079 2.530723 4.347023 0.000000 9.412408 2.468986 10.265931 9.978256 7.419129 2.852594 5.815811 7.653898 4.224863 5.159284 3.001059 9.533842 6.904319 9.665145 9.875923 10.468460 10.136166 10.334946 1.100262 11.244139 4.148225 4.969325 4.884470 6.063379 2.468950 3.535354 5.683705 7.620159 9.594983 10.001219 10.440936 10.789066 0.000000 10.114300 2.470538 11.094659 10.671662 8.171166 3.146848 6.921140 8.489719 5.097053 6.328350 3.874968 9.917308 7.793242 9.991667 10.085749 10.385624 10.222574 10.313070 1.099407 10.942026 5.023791 5.532692 6.296832 7.174016 3.801548 4.176569 6.892321 8.545161 10.058386 10.260810 10.479902 10.644745 1.811661 0.000000 8.770558 2.521603 9.857709 9.155111 7.215736 3.776124 5.750334 7.115524 4.493941 5.492419 3.007135 8.731464 6.624735 9.017394 8.836738 9.496120 9.390540 9.219890 1.101444 10.220173 4.796389 4.962394 5.481294 6.482419 2.877254 2.939639 5.548016 7.037479 9.149625 8.874711 9.815493 9.531568 1.829593 1.817102 0.000000 6.682422 8.491849 7.383307 7.500215 6.469900 9.404784 8.195487 7.205062 7.970274 8.571940 8.386151 4.820029 7.162859 4.186244 4.530502 2.176883 2.838279 3.317885 9.996694 1.105508 8.561578 6.896441 9.659591 8.500587 9.466417 7.868017 8.852235 8.014816 4.948469 5.462756 2.745810 3.580362 10.774635 10.372346 9.813635 0.000000 6.651507 9.989999 7.166263 7.367786 7.041464 10.888574 8.953738 7.602067 9.128385 9.489109 9.646975 4.811798 7.753433 4.222023 4.481152 2.174673 2.896110 3.257373 11.488035 1.106222 9.777706 8.070449 10.584660 9.321646 10.692240 9.090238 9.594994 8.404979 5.011873 5.387310 2.860299 3.482857 12.212559 11.946102 11.252050 1.778013 0.000000 6.676177 9.422040 7.558458 7.126995 7.227891 10.534713 8.792281 7.417976 8.933033 9.418806 9.170084 4.830871 7.705540 4.649997 4.073934 2.181326 3.471499 2.663010 10.721268 1.102889 9.668551 7.924902 10.478103 9.459608 10.199802 8.474632 9.300809 8.087773 5.625472 4.782931 3.821044 2.409152 11.532994 11.132276 10.364176 1.786200 1.784377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O4S2</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="-2.660993"
                                 y3="-1.751232"
                                 z3="0.36209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.806267"
                                 y3="1.434296"
                                 z3="0.296524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.113783"
                                 y3="-2.550164"
                                 z3="-0.966349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.204472"
                                 y3="-2.195711"
                                 z3="1.830458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.227848"
                                 y3="-1.026443"
                                 z3="-1.440259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.745922"
                                 y3="1.143785"
                                 z3="-1.062127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.377398"
                                 y3="-2.132295"
                                 z3="-0.148876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.833943"
                                 y3="-1.926355"
                                 z3="0.63569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.083468"
                                 y3="-0.431619"
                                 z3="-0.951133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.469768"
                                 y3="-1.843996"
                                 z3="-1.100161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.705997"
                                 y3="-0.191453"
                                 z3="0.424304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.93617"
                                 y3="0.097043"
                                 z3="0.139187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.091942"
                                 y3="-1.667311"
                                 z3="-0.39463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.783682"
                                 y3="0.658396"
                                 z3="-1.138348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.343109"
                                 y3="0.8151"
                                 z3="1.27324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.467697"
                                 y3="2.820591"
                                 z3="-0.158346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.05614"
                                 y3="2.035946"
                                 z3="-1.270683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.606852"
                                 y3="2.193799"
                                 z3="1.107305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.973397"
                                 y3="1.00175"
                                 z3="1.76788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.762388"
                                 y3="4.299074"
                                 z3="-0.332085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.880623"
                                 y3="-0.312175"
                                 z3="-1.714045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.301619"
                                 y3="0.319204"
                                 z3="-1.167098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.247253"
                                 y3="-2.618751"
                                 z3="-0.964871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.061616"
                                 y3="-1.941561"
                                 z3="-2.121155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.414214"
                                 y3="-0.988978"
                                 z3="0.713124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.977672"
                                 y3="0.003492"
                                 z3="1.229569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.584619"
                                 y3="-2.657008"
                                 z3="0.700696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.652465"
                                 y3="-2.535411"
                                 z3="1.442846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.447622"
                                 y3="0.047878"
                                 z3="-1.979958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.465972"
                                 y3="0.311052"
                                 z3="2.237131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.942622"
                                 y3="2.508749"
                                 z3="-2.252863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.929993"
                                 y3="2.784653"
                                 z3="1.97154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.50358"
                                 y3="0.083137"
                                 z3="1.475248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.672623"
                                 y3="1.844875"
                                 z3="1.862314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.379771"
                                 y3="0.869349"
                                 z3="2.686171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.902768"
                                 y3="4.827856"
                                 z3="-0.783296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.626999"
                                 y3="4.45441"
                                 z3="-1.004428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.993465"
                                 y3="4.785109"
                                 z3="0.630587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2693999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O4S2/c1-10-4-6-11(7-5-10)20(17,18)14-12(15)13-8-3-9-19(2)16/h4-7,13-14H,3,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,17,18,14,15,10,11,16,12,13,7,8,5,6,3,4,2,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.3/rA:38SS3O1O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;;s1;;s7s9;s2s9;s1;s5s7s8;s12;s12;;s14s16;s15s16;s2;s16;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3482654 0.1222361 0.1020976</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= 13530 NPrTT= 66902 LenC2= 10962 LenP2D= 32848.</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= 252 RedAO= T EigKep= 8.45D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 229 230 230 230 230 MxSgAt= 38 MxSgA2= 38.</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">-1672.11923106385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1670.54406984145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.575161222403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1669.99686557956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547204261892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1670.18919530423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192329724673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.89210872970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.702913425472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.77616270267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115946027030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1672.91832434401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142161641336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.10673080685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188406462847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.10658646339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144343467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11193703169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005350568300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11218753397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250502286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11222157419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034040217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11223016870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008594510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11227864673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048478033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11222867245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049974289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11227974563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051073181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228279226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003046633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228283863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228291963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228293576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228293658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228293668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1673.11228293670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1673.11228294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.666835923237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.542427128988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.400801143598e+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=516428971.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212578 IEndB=      212578 NGot=   939524096 MDV=   431192138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192138 LenY=   431128193</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=  31878 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523460 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=516227775.</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= 31878 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.45D+02 6.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.23D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.09D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.93D-04 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.26D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.27D-12 2.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.24D-15 3.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 117 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 207.37 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">213.960 -10.652 216.938 -7.091 -7.402 191.214</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">328.675 -5.375 387.111 -35.138 -27.112 481.900</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">PT2915.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T12:57:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-88.31892 -88.18789 -18.77585 -18.77231 -18.74383 -18.72394 -14.04976 -14.04209 -10.04579 -9.96541 -9.95098 -9.94309 -9.94146 -9.93898 -9.93468 -9.93397 -9.93000 -9.92742 -9.90975 -9.90925 -7.90891 -7.78452 -5.92851 -5.92776 -5.92591 -5.80500 -5.80343 -5.79719 -0.99320 -0.96909 -0.89203 -0.87479 -0.86621 -0.83177 -0.81107 -0.73909 -0.73514 -0.70356 -0.70199 -0.67355 -0.65049 -0.61967 -0.58964 -0.57715 -0.56853 -0.54445 -0.53855 -0.53455 -0.49995 -0.46826 -0.44884 -0.44453 -0.43068 -0.42752 -0.42252 -0.41236 -0.40813 -0.40557 -0.40229 -0.40146 -0.39185 -0.38643 -0.37900 -0.36804 -0.35849 -0.35833 -0.34316 -0.33946 -0.33469 -0.32811 -0.32392 -0.31710 -0.30462 -0.27395 -0.26015 -0.25625 -0.25327 -0.24961 -0.24375 -0.23941 -0.22899 -0.22653 -0.20034 -0.17994</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.10036 -0.08070 -0.06143 -0.03310 -0.03122 -0.02144 -0.01978 -0.01597 -0.00059 0.02112 0.03063 0.06745 0.07450 0.07902 0.08313 0.08940 0.09730 0.11188 0.12128 0.12324 0.12521 0.13222 0.13416 0.13806 0.14160 0.15275 0.15621 0.16065 0.16539 0.16917 0.17251 0.18487 0.19257 0.20355 0.20958 0.21493 0.23242 0.24033 0.24207 0.24497 0.24858 0.25724 0.26531 0.26829 0.27425 0.28821 0.29584 0.30339 0.30833 0.31871 0.32243 0.32847 0.33305 0.33354 0.33733 0.34785 0.35578 0.36641 0.37116 0.37513 0.38438 0.39042 0.39350 0.40425 0.41063 0.41818 0.42189 0.43552 0.44495 0.46213 0.47015 0.48023 0.48529 0.49503 0.50881 0.52115 0.53116 0.55486 0.56358 0.58706 0.59802 0.60192 0.60352 0.62787 0.63060 0.63841 0.65839 0.66141 0.67862 0.69138 0.70642 0.71874 0.72593 0.73952 0.75156 0.76694 0.77474 0.77990 0.78720 0.80533 0.81372 0.82793 0.85365 0.86554 0.87749 0.88223 0.89356 0.91727 0.92676 0.94499 0.95176 0.97432 0.97836 0.99188 0.99773 1.01799 1.02746 1.03576 1.04767 1.05602 1.05859 1.07273 1.08155 1.08884 1.11535 1.13102 1.15694 1.18413 1.20932 1.21633 1.25984 1.29068 1.33186 1.33657 1.40900 1.43271 1.43776 1.46487 1.58849 1.71355 5.04932 5.06983 5.07918 5.11069 5.12869 5.14467 7.37125 7.37694 22.27065 22.34132 22.47288 22.50945 22.52561 22.55072 22.57816 22.59387 22.63497 22.64378 22.68227 22.75851 31.42986 31.48973 41.42055 41.42910 41.44666 41.55218 191.60879 191.61718</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">1.000848 0.663395 -0.481932 -0.548098 -0.298001 -0.636665 -0.384970 -0.676569 -0.337548 -0.397359 -0.641301 -0.055682 0.402453 -0.183486 -0.254915 0.454885 -0.351370 -0.396832 -0.804231 -0.799405 0.268085 0.248599 0.218088 0.271621 0.250208 0.257731 0.295286 0.334210 0.306335 0.290727 0.245934 0.244958 0.277891 0.271577 0.239823 0.237289 0.240753 0.227666</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S S O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">1.000848 0.663395 -0.481932 -0.548098 -0.298001 -0.636665 -0.089685 -0.342358 0.179135 0.092350 -0.133361 -0.055682 0.402453 0.122850 0.035812 0.454885 -0.105435 -0.151874 -0.014939 -0.093696</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.34388681e-01 1.10850776e+00 2.13634675e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13959776e+02 -1.06519550e+01 2.16938401e+02 -7.09132552e+00 -7.40248827e+00 1.91213959e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.7077 -8.4400 -0.0006 0.0014 0.0019 1.1580 3.4583 8.8801 15.2658</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">-12.4570 -4.9641 14.1992 21.7769 31.3537 48.1956 52.3848 71.6501 92.3412 102.7843 120.3094 134.6928 149.1102 164.4089 179.7579 187.9440 226.4335 233.0391 239.6046 253.7427 281.3492 294.3914 307.4199 312.6418 313.8075 344.9680 383.1659 407.3173 408.2125 428.3071 471.1840 491.4774 510.8644 551.0295 580.8077 591.7724 620.7773 663.1042 693.3369 705.9855 714.8683 775.9954 777.6084 790.8249 815.6581 824.8974 841.9853 852.2254 899.3930 938.1830 945.2954 956.2976 959.2987 969.6413 979.3429 985.8795 996.1636 1033.6364 1050.0140 1050.8176 1078.0740 1100.3488 1122.8710 1149.0807 1173.8652 1188.8814 1201.0425 1218.8733 1269.7227 1288.5363 1298.5978 1301.0870 1327.2334 1341.2171 1368.6478 1382.4042 1391.6557 1401.4027 1412.0085 1422.2577 1439.8386 1441.9009 1469.6007 1471.8077 1472.5225 1475.3133 1477.1429 1592.0344 1596.0383 1614.0198 2979.0454 2982.6596 3010.0683 3010.1980 3011.3088 3055.5720 3062.5144 3080.8868 3092.0508 3105.3248 3139.1576 3141.0350 3150.3361 3159.7628 3164.8561 3187.3044 3491.0269 3566.0063</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">1.0713 3.9814 6.4530 4.7540 6.0185 5.2376 3.3380 5.9293 4.1523 5.1113 3.9545 6.6338 3.0116 1.2917 2.8620 5.2087 8.6788 6.6962 4.5444 6.1611 2.2900 2.9944 2.2411 2.6555 3.8461 3.8561 3.9078 3.6574 4.8617 5.9120 3.7836 1.3422 3.1536 6.2432 5.7164 3.0001 6.9298 4.5372 5.4593 3.4089 5.7470 4.8626 2.9975 2.0432 6.2078 1.5310 1.2479 1.9487 3.0289 1.3035 1.4043 1.3381 7.5399 2.1411 1.3974 2.3712 2.2605 1.5857 1.6211 2.3440 2.9954 2.8001 1.3052 1.4554 1.6683 1.1356 1.2785 3.0755 1.2152 1.1533 1.1443 1.2557 1.7653 1.3249 1.2871 5.1119 2.6348 1.3504 1.0688 1.0979 1.0622 1.1630 1.0467 1.0937 2.2383 1.1231 1.7073 6.2002 6.6289 6.8040 1.0627 1.0375 1.0343 1.0529 1.0562 1.0977 1.0973 1.1040 1.0991 1.1087 1.0896 1.0903 1.1056 1.1060 1.0961 1.0951 1.0787 1.0782</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0001 0.0001 0.0008 0.0013 0.0035 0.0072 0.0054 0.0179 0.0209 0.0318 0.0337 0.0709 0.0395 0.0206 0.0545 0.1084 0.2622 0.2143 0.1537 0.2337 0.1068 0.1529 0.1248 0.1529 0.2232 0.2704 0.3380 0.3575 0.4773 0.6390 0.4949 0.1910 0.4849 1.1169 1.1361 0.6190 1.5734 1.1754 1.5462 1.0010 1.7304 1.7252 1.0679 0.7529 2.4333 0.6138 0.5213 0.8339 1.4436 0.6760 0.7393 0.7210 4.0881 1.1861 0.7897 1.3579 1.3216 0.9982 1.0530 1.5250 2.0512 1.9975 0.9696 1.1323 1.3544 0.9457 1.0866 2.6921 1.1543 1.1282 1.1369 1.2524 1.8322 1.4042 1.4205 5.7557 3.0065 1.5626 1.2556 1.3085 1.2974 1.4246 1.3319 1.3959 2.8596 1.4403 2.1948 9.2590 9.9489 10.4432 5.5569 5.4383 5.5213 5.6214 5.6430 6.0382 6.0635 6.1740 6.1916 6.2990 6.3263 6.3376 6.4651 6.5059 6.4685 6.5549 7.7458 8.0782</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.6972 2.1517 5.9383 2.9868 4.2751 3.1307 1.1998 5.5973 3.9159 0.5061 9.1819 2.8631 4.5076 1.1130 8.2251 2.2456 3.1930 8.1151 10.5038 9.5248 11.2987 1.7616 7.5404 4.5720 15.0301 11.8506 0.1017 5.4675 13.2818 61.5335 31.1224 227.4926 79.3125 21.1477 10.0269 20.4096 0.5277 54.0016 115.8097 11.5695 19.7894 14.2286 21.9870 44.8681 128.5149 24.5241 6.2469 10.5602 1.1424 10.7908 23.4890 0.9124 75.1539 18.7981 0.9031 2.3085 5.1298 11.3982 13.8468 25.8602 5.4339 31.6390 7.4155 7.5666 119.1836 9.8927 19.3977 3.5045 5.6265 9.3821 6.5246 3.8294 332.5446 9.3348 6.1185 4.9414 13.8073 14.1297 12.4193 5.4291 28.9789 56.9870 14.0479 20.8965 37.8974 16.4178 379.2898 17.7954 1.0043 133.5276 7.6530 23.2322 16.7879 30.0331 13.9891 6.3942 15.4342 9.7539 17.1655 19.5302 14.5895 5.5442 8.4379 4.9589 6.3001 7.2494 27.0453 24.0337</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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