<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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="0.76426"
                        y3="2.05671"
                        z3="-0.00097"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.25184"
                        y3="0.32522"
                        z3="-0.00208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.97757"
                        y3="-0.59409"
                        z3="0.00181"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.66347"
                        y3="-0.55137"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.98814"
                        y3="1.98338"
                        z3="0.00168"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.58361"
                        y3="-2.38326"
                        z3="0.00276"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66761"
                        y3="-0.10303"
                        z3="0.00087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83112"
                        y3="1.28951"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.51988"
                        y3="0.42718"
                        z3="-0.00077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.81665"
                        y3="-1.01855"
                        z3="0.00181"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5681"
                        y3="-1.44879"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.87547"
                        y3="1.45734"
                        z3="0.00223"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.0223"
                        y3="2.98601"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.14615"
                        y3="-1.93799"
                        z3="0.88746"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.6560"
                        y3="-1.59681"
                        z3="-0.00156"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.14435"
                        y3="-1.93982"
                        z3="-0.88677"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.65385"
                        y3="-2.76945"
                        z3="0.00193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.35894"
                        y3="-3.02538"
                        z3="0.00258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
               </bondArray>
               <formula concise="C5H7N3OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.20299999999992</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/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21980.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=000282030.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">000282030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">32 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="18">0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 9 9 11 10 7 9 8 12 13 10 17 18 8 10 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7703 1.7962 1.735 1.802 1.2361 1.4046 1.3004 1.3491 1.0315 1.0032 1.3845 1.0068 1.0067 1.4021 1.4692 1.0982 1.0979 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">8 9 7 8 8 12 10 10 17 4 4 8 1 1 5 1 1 2 3 3 6 2 2 2 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">9 11 9 12 13 13 17 18 18 8 10 10 5 7 7 2 4 4 6 7 7 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">89.1949 103.4776 112.5768 118.3877 122.9028 118.7094 122.2466 119.9403 117.813 115.3121 122.8385 121.8494 123.3661 108.9852 127.6487 118.2465 113.931 127.8225 119.774 121.3699 118.8561 111.8251 107.8563 111.8263 108.7466 107.765 108.7451</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">9 9 8 8 11 11 9 9 9 9 9 7 7 12 12 13 13 17 17 18 18 4 4 10 10 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">8 8 9 9 9 9 11 11 11 7 7 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">5 7 2 4 1 4 14 15 16 8 10 1 2 1 7 1 7 3 7 3 7 1 5 1 5 3 6 3 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.9708 -0.0099 179.9971 0.0108 179.9715 -0.0443 -60.4918 179.9878 60.4685 0.0001 179.9946 -0.0082 -179.9929 179.9804 -0.0426 0.1 -179.923 179.9414 -0.0617 0.0575 -179.9456 0.0079 -179.9718 -179.9867 0.0337 -179.964 0.0391 0.0301 -179.9668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">84</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3571 LenP2D= 11797.</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= 140 RedAO= T EigKep= 1.52D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 7 out of a maximum of 84</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="48">0.00344 0.01223 0.01232 0.01360 0.01593 0.01664 0.01882 0.01897 0.01898 0.02074 0.02168 0.02363 0.06377 0.09095 0.10105 0.10435 0.12683 0.16000 0.16002 0.16053 0.16077 0.16296 0.17885 0.21504 0.25000 0.25000 0.25006 0.25142 0.25502 0.26470 0.26923 0.27574 0.30282 0.33664 0.33885 0.33938 0.34095 0.37408 0.42674 0.43655 0.46639 0.46927 0.47464 0.48804 0.54877 0.58885 0.64149 0.86225</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.15636177D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078777 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="74">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="74">3.43695 3.52952 3.40786 3.56060 2.43711 2.66418 2.47222 2.57768 1.96110 1.91919 2.60599 1.92647 1.92283 2.66140 2.77120 2.07675 2.07975 2.07676 1.51304 1.71962 1.97238 1.98104 2.15372 2.14843 2.08518 2.08018 2.11783 2.01766 2.14164 2.12389 2.16674 1.92624 2.19020 2.05580 1.99546 2.23193 2.13637 2.12370 2.02311 1.90971 1.83925 1.90970 1.93785 1.92729 1.93785 3.14126 -0.00022 -3.14147 0.00017 -3.14148 0.00005 -1.05689 3.14155 1.05680 -0.00011 3.14145 -0.00007 3.14158 -3.14118 0.00028 0.00042 -3.14131 3.14142 0.00028 -0.00027 -3.14142 0.00024 -3.14123 -3.14132 0.00039 -3.14095 0.00020 0.00061 -3.14142</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="74">-0.00002 0.00014 -0.00001 -0.00014 0.00018 -0.00003 0.00022 0.00009 -0.00004 0.00008 0.00005 0.00005 0.00008 0.00028 0.00018 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00014 0.00021 -0.00016 0.00007 0.00009 0.00001 -0.00002 0.00001 -0.00007 0.00026 -0.00020 0.00005 0.00002 0.00005 -0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="74">0.00004 -0.00061 0.00001 -0.00079 -0.00018 0.00002 0.00026 0.00005 -0.00023 0.00008 0.00001 0.00000 0.00011 0.00014 0.00032 0.00008 0.00009 0.00008 0.00008 0.00016 -0.00011 0.00015 0.00013 -0.00028 -0.00006 0.00009 -0.00003 -0.00005 -0.00023 0.00028 -0.00038 -0.00005 0.00044 0.00018 0.00013 -0.00032 -0.00008 0.00053 -0.00045 0.00036 0.00017 0.00036 -0.00027 -0.00033 -0.00027 0.00024 0.00021 -0.00014 -0.00018 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00008 0.00010 0.00010 0.00005 -0.00030 -0.00028 0.00002 0.00005 0.00019 -0.00025 0.00023 -0.00020 -0.00022 -0.00024 -0.00024 -0.00026 -0.00058 -0.00015 -0.00056 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="74">-0.00021 0.00094 -0.00014 0.00003 0.00026 -0.00009 0.00010 0.00015 0.00004 0.00004 0.00014 0.00010 0.00004 0.00023 0.00006 0.00001 -0.00002 0.00001 -0.00014 -0.00015 0.00014 0.00000 0.00003 -0.00003 0.00007 -0.00012 0.00005 -0.00010 0.00002 0.00008 -0.00003 0.00027 -0.00024 -0.00013 -0.00017 0.00030 0.00005 0.00012 -0.00018 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00006 -0.00004 -0.00001 -0.00008 -0.00004 -0.00011 -0.00007 -0.00009 0.00003 -0.00004 0.00008 -0.00003 -0.00006 -0.00004 -0.00008 -0.00003 -0.00015 -0.00001 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="74">-0.00017 0.00033 -0.00013 -0.00076 0.00007 -0.00007 0.00036 0.00020 -0.00019 0.00012 0.00016 0.00009 0.00015 0.00036 0.00037 0.00009 0.00008 0.00009 -0.00006 0.00001 0.00004 0.00015 0.00016 -0.00031 0.00001 -0.00003 0.00002 -0.00015 -0.00021 0.00036 -0.00041 0.00021 0.00020 0.00005 -0.00004 -0.00001 -0.00003 0.00065 -0.00062 0.00039 0.00015 0.00039 -0.00027 -0.00033 -0.00027 0.00027 0.00022 -0.00015 -0.00016 0.00003 0.00004 -0.00004 -0.00001 0.00003 0.00012 0.00016 0.00006 0.00005 -0.00038 -0.00032 -0.00008 -0.00002 0.00010 -0.00022 0.00019 -0.00012 -0.00025 -0.00030 -0.00029 -0.00034 -0.00061 -0.00030 -0.00057 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="74">3.43678 3.52985 3.40773 3.55984 2.43718 2.66411 2.47258 2.57789 1.96091 1.91931 2.60614 1.92657 1.92298 2.66176 2.77157 2.07684 2.07983 2.07684 1.51298 1.71963 1.97241 1.98119 2.15388 2.14812 2.08518 2.08015 2.11785 2.01751 2.14143 2.12425 2.16633 1.92646 2.19040 2.05585 1.99542 2.23192 2.13634 2.12436 2.02249 1.91009 1.83940 1.91009 1.93758 1.92696 1.93758 3.14153 0.00000 3.14156 0.00001 -3.14145 0.00009 -1.05693 3.14154 1.05683 0.00001 -3.14157 -0.00001 -3.14156 -3.14156 -0.00004 0.00034 -3.14132 3.14152 0.00006 -0.00008 -3.14154 -0.00001 -3.14154 3.14158 0.00005 -3.14156 -0.00010 0.00004 3.14150</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">0.000280 0.000082 0.002450 0.000788</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.704564e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 9 9 11 10 7 9 8 12 13 10 17 18 8 10 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8188 1.8677 1.8034 1.8842 1.2897 1.4098 1.3082 1.3641 1.0378 1.0156 1.379 1.0194 1.0175 1.4084 1.4665 1.099 1.1006 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">8 9 7 8 8 12 10 10 17 4 4 8 1 1 5 1 1 2 3 3 6 2 2 2 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">9 11 9 12 13 13 17 18 18 8 10 10 5 7 7 2 4 4 6 7 7 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">86.6909 98.5269 113.0089 113.5051 123.399 123.096 119.4718 119.1853 121.3429 115.6034 122.7067 121.6899 124.1451 110.3656 125.4892 117.7888 114.3312 127.88 122.4048 121.6793 115.9159 109.418 105.3814 109.4179 111.0306 110.4256 111.0307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">9 9 8 8 11 11 9 9 9 9 9 7 7 12 12 13 13 17 17 18 18 4 4 10 10 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">8 8 9 9 9 9 11 11 11 7 7 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">5 7 2 4 1 4 14 15 16 8 10 1 2 1 7 1 7 3 7 3 7 1 5 1 5 3 6 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">179.9808 -0.0126 180.0068 0.0099 -179.9936 0.0028 -60.5553 179.9976 60.5504 -0.0064 -180.0082 -0.0042 -180.0007 -179.9764 0.0159 0.0241 -179.9835 179.9904 0.0159 -0.0155 -179.99 0.0139 -179.9794 180.0156 0.0223 -179.963 0.0117 0.0351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.764263"
                                 y3="2.056709"
                                 z3="-0.000969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.251836"
                                 y3="0.325216"
                                 z3="-0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.97757"
                                 y3="-0.594093"
                                 z3="0.00181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.663473"
                                 y3="-0.551372"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.988136"
                                 y3="1.983377"
                                 z3="0.001678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.583608"
                                 y3="-2.383259"
                                 z3="0.002764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.667605"
                                 y3="-0.103029"
                                 z3="0.000874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.831122"
                                 y3="1.289505"
                                 z3="0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.519881"
                                 y3="0.42718"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.81665"
                                 y3="-1.018549"
                                 z3="0.001807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.568103"
                                 y3="-1.448794"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.875468"
                                 y3="1.457338"
                                 z3="0.002226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.022298"
                                 y3="2.986006"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.146146"
                                 y3="-1.937985"
                                 z3="0.887458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.6560"
                                 y3="-1.596812"
                                 z3="-0.001556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.144349"
                                 y3="-1.939816"
                                 z3="-0.886771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.653851"
                                 y3="-2.769445"
                                 z3="0.001926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.358944"
                                 y3="-3.025376"
                                 z3="0.002583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                        </bondArray>
                        <formula concise="C5H7N3OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.20299999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">5   N  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">6   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  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">11  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">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74105 1.22733 0.97791 1.00669 1.09660 0.80669 1.79058 1.79794 1.80820 0.21137 0.20994 0.20899 0.60832 0.70604 0.82891 0.26713 0.49842 0.86537 0.74101 1.22740 0.97700 1.00788 1.08602 0.79069 1.79197 1.79451 1.81129 0.21157 0.21074 0.20879 0.62287 0.66128 0.86590 0.34752 0.39277 0.91418 1.13238 0.85936 0.96080 0.84700 1.08390 1.27537 1.06654 0.23445 0.44275 0.40438 1.15965 0.83043 0.87462 0.73559 0.92978 1.12279 0.90366 -0.10222 0.21444 0.29082 1.15900 0.83138 0.81841 0.73196 0.97856 0.99698 1.19471 0.18315 0.18311 0.50574 1.15909 0.83131 0.82544 0.72047 1.00475 0.96060 1.19113 0.19610 0.18926 0.55221 1.17418 0.81420 0.75209 0.29082 0.84050 0.87445 0.93229 -0.06638 0.01657 0.26070 1.17436 0.81407 0.75420 0.53580 0.84196 0.91982 0.82802 0.03403 0.08759 0.24838 1.17431 0.81411 0.76609 0.66911 0.91117 0.83630 0.88077 0.04032 0.19130 0.28842 1.17449 0.81403 0.79359 0.19152 0.89566 0.86749 0.75227 0.09212 0.07365 0.15200 1.17419 0.81437 0.72663 0.81247 0.95512 0.81023 0.97228 0.21952 0.11207 0.26210 0.46257 0.15293 0.49905 0.18911 0.50581 0.21421 0.50545 0.23928 0.50580 0.21421 0.49419 0.17727 0.49513 0.17888</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2861 -0.5944 -0.0027</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0563 -61.2662 -82.5076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8826 0.0099 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7796 13.0105 -8.2309 -10.8826 0.0099 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.6491 -51.7391 -0.0303 -61.3383 -24.9065 -0.0225 -31.1836 -15.7534 -0.0188 0.0074</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2254.6729 -837.8575 -96.8754 -175.8899 0.6710 -36.7525 0.1243 0.7187 0.2104 -449.5444 -419.7289 -202.0365 0.0811 0.2024 -13.3710</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.77863"
                                 y3="2.15555"
                                 z3="-0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.344896"
                                 y3="0.34021"
                                 z3="-0.001514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.016252"
                                 y3="-0.57295"
                                 z3="0.001561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.679124"
                                 y3="-0.528385"
                                 z3="0.000387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.034905"
                                 y3="1.961869"
                                 z3="0.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.491395"
                                 y3="-2.346628"
                                 z3="0.002439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.658358"
                                 y3="-0.082574"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.834117"
                                 y3="1.314766"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.54502"
                                 y3="0.452288"
                                 z3="-0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.800274"
                                 y3="-1.002636"
                                 z3="0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.507925"
                                 y3="-1.536913"
                                 z3="-0.000698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.850726"
                                 y3="1.320462"
                                 z3="0.002417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.124811"
                                 y3="2.973472"
                                 z3="0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.032427"
                                 y3="-1.944555"
                                 z3="0.902334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.590341"
                                 y3="-1.735919"
                                 z3="-0.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.03138"
                                 y3="-1.945429"
                                 z3="-0.902784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.514075"
                                 y3="-2.636656"
                                 z3="0.002476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.246032"
                                 y3="-3.029173"
                                 z3="0.002941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H7N3OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.20299999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.143435 0.000000 4.673954 6.426357 0.000000 2.685780 2.803711 3.695645 0.000000 2.820194 5.618900 2.718152 3.683384 0.000000 5.042086 5.532523 2.339043 2.831459 4.342643 0.000000 2.659726 4.025517 2.408346 1.409825 2.464676 2.412445 0.000000 1.818756 4.291143 2.885340 2.384765 1.364051 3.719922 1.408351 0.000000 1.867741 1.803362 4.675075 1.308242 3.885190 4.129619 2.267368 2.530645 0.000000 4.077364 5.317520 1.289663 2.524348 2.973775 1.379029 1.466454 2.510739 3.647987 0.000000 4.591660 1.884189 6.595007 3.003205 6.554726 5.064469 4.412824 5.194747 2.794623 5.335020 0.000000 3.724192 6.272689 1.900634 3.984731 1.037770 3.910924 2.602881 2.016618 4.480660 2.549555 6.971158 0.000000 3.016450 6.070566 3.656744 4.486096 1.015591 5.357675 3.389677 2.101714 4.452419 3.989331 7.216044 1.805380 0.000000 4.765169 2.476839 6.267313 2.890862 6.461435 4.629950 4.231013 5.136811 2.961846 5.005311 1.098971 6.788349 7.183132 0.000000 5.447263 2.421042 7.694983 4.093380 7.587326 6.112323 5.502944 6.223458 3.749964 6.432549 1.100559 8.044312 8.201929 1.813023 0.000000 4.765057 2.476837 6.267008 2.890819 6.461524 4.629890 4.230959 5.136795 2.961797 5.005202 1.098972 6.788563 7.183163 1.805119 1.813024 0.000000 4.963501 4.873746 3.243420 2.422506 4.843486 1.019446 2.558154 3.964362 3.712339 2.079503 4.169643 4.595511 5.836782 3.723765 5.183281 3.723914 0.000000 6.002495 6.527728 2.574155 3.848439 4.995506 1.017519 3.347111 4.567638 5.147102 2.074983 5.944314 4.391467 6.003870 5.463281 6.957623 5.463141 1.775878 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3104530 0.5722538 0.3993493</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3571 LenP2D= 11778.</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= 140 RedAO= T EigKep= 1.69D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18.</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">-1229.34759670841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.57264631770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.774950390714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.23888374916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.666237431459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.54558845636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306704707208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.57588648692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030298030554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.63254737890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056660891979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.63972436834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007176989438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64026094952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000536581189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64034286705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081917524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64035752600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014658954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64035898580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001459801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042181902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062833215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042195665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042177312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042203852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042204894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042204911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042204919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64042204919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1229.64042205</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.226276168886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.477664286330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235598201652e+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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   939524096 MDV=   890731646</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731646 LenY=   890711605</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.05978894e-01 -2.33855763e-01 -1.05320855e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">16 16 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010356170 0.035986131 -0.000007015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033196602 0.028329576 -0.000052789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063519483 0.028440873 0.000012529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008615077 -0.016032629 0.000025909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020836305 0.002935159 -0.000000539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011422121 0.003021079 -0.000030787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958490 -0.012780855 0.000012704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947755 -0.016652657 0.000004427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012871677 -0.010129906 -0.000002502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044673930 -0.023571798 0.000007138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672998 -0.029786968 0.000027836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007050339 -0.005392170 -0.000003576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634501 0.012696070 -0.000005855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314413 0.000625295 0.002508963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415492 0.003440331 -0.000004462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320224 0.000622960 -0.002507411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012472976 0.000504447 0.000004867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011165706 -0.002254938 0.000010562</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063519483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015973953</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65379985740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381617094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016313542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381441239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001758554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381650510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002092709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381654327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381655706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381655899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381655904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381655904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1229.65381656</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.225601666246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.455659340346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225006046093e+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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   939524096 MDV=   890731646</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731646 LenY=   890711605</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-88.130295 -88.112310 -18.730606 -14.027034 -14.019056 -14.013790 -10.004462 -9.992472 -9.987548 -9.935677 -9.933197 -7.731436 -7.713259 -5.753676 -5.749451 -5.741916 -5.736948 -5.731260 -5.722178 -0.939307 -0.900167 -0.857705 -0.821391 -0.746447 -0.726741 -0.681639 -0.617838 -0.577571 -0.531037 -0.522313 -0.493475 -0.471596 -0.448397 -0.432920 -0.409260 -0.400617 -0.387912 -0.361899 -0.348341 -0.344490 -0.340566 -0.316585 -0.311954 -0.251089 -0.247175 -0.231365 -0.223291 -0.208961 -0.174876 -0.053526 -0.042983 -0.039520 -0.020417 0.001637 0.060616 0.073412 0.073955 0.083600 0.106110 0.122364 0.150185 0.155529 0.163243 0.193034 0.205084 0.213207 0.238277 0.238464 0.251632 0.265411 0.271706 0.288741 0.312562 0.317469 0.333362 0.347977 0.373103 0.378329 0.391995 0.398501 0.427395 0.439259 0.440937 0.476167 0.480530 0.490231 0.507809 0.510764 0.513866 0.540483 0.549891 0.569799 0.591091 0.593283 0.624202 0.651606 0.672594 0.713463 0.736263 0.754796 0.778011 0.806864 0.825736 0.841409 0.853163 0.907796 0.939807 0.965264 0.981776 1.026309 1.043315 1.058686 1.074055 1.103438 1.126301 1.163260 1.187129 1.356076 1.398440 1.451484 1.683746 5.076381 5.088236 5.104970 5.123762 5.162972 5.206923 7.355860 7.496547 22.312079 22.445880 22.530166 22.559391 22.673383 31.454894 31.477850 31.531545 41.559288 191.601781 191.768768</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">121.095914 121.096122 29.118383 22.046048 22.045869 22.045834 15.958108 15.956189 15.955163 15.953869 15.956487 18.392614 18.392846 17.454381 17.459742 17.472065 17.452414 17.461107 17.473831 2.376696 1.939082 1.962585 2.153443 1.952756 2.261419 1.813835 1.725987 1.808965 1.901574 1.591483 1.484432 1.697886 1.635670 1.826842 1.296366 1.078105 1.084988 1.663739 2.253418 1.448498 1.967757 1.400847 1.913906 1.773183 1.980584 1.868363 1.989868 2.404542 1.757027 1.973464 2.089751 2.042657 2.083162 2.507885 2.005965 2.167771 1.502135 1.846484 1.239168 1.430124 1.474879 0.947767 1.335517 1.928599 2.021697 1.518049 1.353487 1.288191 1.469363 1.592565 1.320085 1.619657 1.652685 1.430546 1.977052 1.470686 2.474938 2.238288 1.920715 1.825124 2.280201 1.667672 2.720685 2.969484 3.016611 2.097003 2.341366 2.772539 2.057358 2.364515 3.036523 2.450391 2.392712 2.668717 2.159954 2.389723 2.672212 2.672970 2.589945 2.695697 2.668007 2.793735 2.585448 2.977419 3.011560 2.899274 3.022241 3.117251 3.033011 2.963059 2.935207 2.534179 2.679997 3.052628 2.668654 2.526287 2.729537 3.411020 3.579529 4.076173 5.157078 13.839030 13.887120 13.837181 13.881940 13.890584 13.869350 29.741274 29.828581 57.410291 57.402398 57.392463 57.398667 57.392049 80.073703 80.072180 80.068813 105.844962 495.176530 495.363367</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.225601666246D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT555.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T08:46:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O N N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.342516 0.336610 -0.306940 0.040443 -0.583012 -0.630355 0.110574 -0.238244 -0.571901 0.193168 -0.858966 0.384502 0.311838 0.279978 0.255273 0.279983 0.328545 0.325986</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.01379 -10.00446 -9.99247 -9.98755 -9.93568 -9.93320 -7.73144 -7.71326 -5.75368 -5.74945 -5.74192 -5.73695 -5.73126 -5.72218 -0.93931 -0.90017 -0.85770 -0.82139 -0.74645 -0.72674 -0.68164 -0.61784 -0.57757 -0.53104 -0.52231 -0.49348 -0.47160 -0.44840 -0.43292 -0.40926 -0.40062 -0.38791 -0.36190 -0.34834 -0.34449 -0.34057 -0.31659 -0.31195 -0.25109 -0.24718 -0.23137 -0.22329 -0.20896 -0.17488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.05353 -0.04298 -0.03952 -0.02042 0.00164 0.06062 0.07341 0.07396 0.08360 0.10611 0.12236 0.15018 0.15553 0.16324 0.19303 0.20508 0.21321 0.23828 0.23846 0.25163 0.26541 0.27171 0.28874 0.31256 0.31747 0.33336 0.34798 0.37310 0.37833 0.39200 0.39850 0.42740 0.43926 0.44094 0.47617 0.48053 0.49023 0.50781 0.51076 0.51387 0.54048 0.54989 0.56980 0.59109 0.59328 0.62420 0.65161 0.67259 0.71346 0.73626 0.75480 0.77801 0.80686 0.82574 0.84141 0.85316 0.90780 0.93981 0.96526 0.98178 1.02631 1.04332 1.05869 1.07405 1.10344 1.12630 1.16326 1.18713 1.35608 1.39844 1.45148 1.68375 5.07638 5.08824 5.10497 5.12376 5.16297 5.20692 7.35586 7.49655 22.31208 22.44588 22.53017 22.55939 22.67338 31.45489 31.47785 31.53155 41.55929 191.60178 191.76877</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-88.13030 -88.11231 -18.73061 -14.02703 -14.01906 -14.01379 -10.00446 -9.99247 -9.98755 -9.93568 -9.93320 -7.73144 -7.71326 -5.75368 -5.74945 -5.74192 -5.73695 -5.73126 -5.72218 -0.93931 -0.90017 -0.85770 -0.82139 -0.74645 -0.72674 -0.68164 -0.61784 -0.57757 -0.53104 -0.52231 -0.49348 -0.47160 -0.44840 -0.43292 -0.40926 -0.40062 -0.38791 -0.36190 -0.34834 -0.34449 -0.34057 -0.31659 -0.31195 -0.25109 -0.24718 -0.23137 -0.22329 -0.20896 -0.17488 -0.05353 -0.04298 -0.03952 -0.02042 0.00164 0.06062 0.07341 0.07396 0.08360 0.10611 0.12236 0.15018 0.15553 0.16324 0.19303 0.20508 0.21321 0.23828 0.23846 0.25163 0.26541 0.27171 0.28874 0.31256 0.31747 0.33336 0.34798 0.37310 0.37833 0.39200 0.39850 0.42740 0.43926 0.44094 0.47617 0.48053 0.49023 0.50781 0.51076 0.51387 0.54048 0.54989 0.56980 0.59109 0.59328 0.62420 0.65161 0.67259 0.71346 0.73626 0.75480 0.77801 0.80686 0.82574 0.84141 0.85316 0.90780 0.93981 0.96526 0.98178 1.02631 1.04332 1.05869 1.07405 1.10344 1.12630 1.16326 1.18713 1.35608 1.39844 1.45148 1.68375 5.07638 5.08824 5.10497 5.12376 5.16297 5.20692 7.35586 7.49655 22.31208 22.44588 22.53017 22.55939 22.67338 31.45489 31.47785 31.53155 41.55929 191.60178 191.76877</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="140">0.39616 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00009 -0.00030 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00154 0.00752 0.00194 -0.00114 0.00392 0.02570 -0.00525 0.00444 -0.01146 -0.00255 -0.00221 0.00425 -0.00709 -0.00330 -0.00983 -0.00159 0.00000 0.00000 -0.00146 -0.00047 0.00001 -0.01092 0.00000 -0.00027 0.00000 0.00040 0.00000 0.00000 -0.00044 0.00000 0.00000 -0.00244 0.00001 -0.00848 -0.00833 0.00839 0.00000 -0.00030 0.00666 0.00116 0.00363 0.00523 0.00000 -0.00049 0.00213 -0.00089 0.00343 0.00257 -0.00002 -0.00327 0.00004 0.00000 -0.00089 0.00256 0.00001 -0.00111 0.00000 -0.00875 -0.00449 -0.00376 -0.00167 0.00228 0.00005 0.00597 -0.00112 -0.00038 0.00000 0.00283 0.00105 0.00000 0.00191 -0.00097 0.00000 -0.00395 0.00001 0.00000 -0.00419 -0.00483 -0.00600 0.00212 -0.00246 -0.00001 0.00458 0.01262 -0.01383 0.00897 -0.01053 -0.00341 -0.00304 -0.00336 0.00400 0.00141 0.00000 -0.00226 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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.96822000e-01 -3.54539480e-01 8.78073994e-04</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">1.5170 -0.9011 0.0022</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7644</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.9096 -61.3476 -83.0517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6506 -0.0040 -0.0055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8067 13.7554 -7.9487 -10.6506 -0.0040 -0.0055</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.4676 -56.3176 -0.0295 -60.9911 -24.7694 -0.0058 -32.8777 -18.0681 0.0194 0.0081</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2324.8836 -874.4306 -98.0692 -168.5169 0.5163 -34.3613 0.0987 0.6080 0.2322 -461.3838 -428.8956 -207.7687 0.0903 0.1083 -12.0896</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">-1229.6538166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.397E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.893E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3171037,10.2267674,-5.9096637,-7.918458,-0.0029575,-0.0040916</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H7N3O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.596822 -0.3545395 0.0008781</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.77862992"
                        y3="2.15555044"
                        z3="-0.00119515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000116480 0.000181454 0.000010671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019306 -0.000120901 -0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000212297 -0.000074584 0.000045389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000198227 -0.000150830 0.000007513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042534 0.000041913 0.000013465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000071905 0.000005027 0.000013455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000139415 -0.000209673 0.000019176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000132078 0.000095343 -0.000007602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000230897 0.000013004 -0.000007614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004441 0.000023400 -0.000054858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036049 0.000265656 -0.000001444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031688 0.000013217 -0.000034597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029480 0.000073319 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002310 -0.000043400 0.000009907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023302 -0.000017704 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002135 -0.000043603 -0.000009738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000053187 -0.000000930 -0.000003181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000057826 -0.000050708 -0.000001202</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.34489554"
                        y3="0.34020978"
                        z3="-0.00151442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.01625199"
                        y3="-0.57294977"
                        z3="0.00156115"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.67912414"
                        y3="-0.52838517"
                        z3="0.00038698"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.03490469"
                        y3="1.96186885"
                        z3="0.0011452"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.49139479"
                        y3="-2.34662753"
                        z3="0.00243938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.65835797"
                        y3="-0.08257448"
                        z3="0.00088945"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83411685"
                        y3="1.31476575"
                        z3="0.0003977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54502043"
                        y3="0.45228844"
                        z3="-0.00060141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80027425"
                        y3="-1.00263565"
                        z3="0.00182229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.50792473"
                        y3="-1.5369131"
                        z3="-0.00069841"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.85072552"
                        y3="1.32046248"
                        z3="0.00241678"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.12481142"
                        y3="2.97347232"
                        z3="0.00051299"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.03242748"
                        y3="-1.94455513"
                        z3="0.9023344"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.59034134"
                        y3="-1.73591857"
                        z3="-0.00122947"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.03137951"
                        y3="-1.9454285"
                        z3="-0.90278419"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51407486"
                        y3="-2.6366563"
                        z3="0.00247566"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.24603176"
                        y3="-3.02917288"
                        z3="0.00294107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.20299999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H7N3OS2)]</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="0.77863"
                        y3="2.15555"
                        z3="-0.0012"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.3449"
                        y3="0.34021"
                        z3="-0.00151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.01625"
                        y3="-0.57295"
                        z3="0.00156"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.67912"
                        y3="-0.52839"
                        z3="0.00039"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.03491"
                        y3="1.96187"
                        z3="0.00115"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.4914"
                        y3="-2.34663"
                        z3="0.00244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.65836"
                        y3="-0.08257"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83412"
                        y3="1.31477"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54502"
                        y3="0.45229"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80027"
                        y3="-1.00264"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.50793"
                        y3="-1.53691"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.85073"
                        y3="1.32046"
                        z3="0.00242"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.12481"
                        y3="2.97347"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.03243"
                        y3="-1.94456"
                        z3="0.90233"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.59034"
                        y3="-1.73592"
                        z3="-0.00123"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.03138"
                        y3="-1.94543"
                        z3="-0.90278"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51408"
                        y3="-2.63666"
                        z3="0.00248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.24603"
                        y3="-3.02917"
                        z3="0.00294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="C5H7N3OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.20299999999992</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/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22447.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=000282030-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">000282030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">32 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="18">0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000264 0.000089 0.002363 0.000912</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.518299e-07</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">775.3977951793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.77863"
                                 y3="2.15555"
                                 z3="-0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.344896"
                                 y3="0.34021"
                                 z3="-0.001514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.016252"
                                 y3="-0.57295"
                                 z3="0.001561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.679124"
                                 y3="-0.528385"
                                 z3="0.000387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.034905"
                                 y3="1.961869"
                                 z3="0.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.491395"
                                 y3="-2.346628"
                                 z3="0.002439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.658358"
                                 y3="-0.082574"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.834117"
                                 y3="1.314766"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.54502"
                                 y3="0.452288"
                                 z3="-0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.800274"
                                 y3="-1.002636"
                                 z3="0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.507925"
                                 y3="-1.536913"
                                 z3="-0.000698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.850726"
                                 y3="1.320462"
                                 z3="0.002417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.124811"
                                 y3="2.973472"
                                 z3="0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.032427"
                                 y3="-1.944555"
                                 z3="0.902334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.590341"
                                 y3="-1.735919"
                                 z3="-0.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.03138"
                                 y3="-1.945429"
                                 z3="-0.902784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.514075"
                                 y3="-2.636656"
                                 z3="0.002476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.246032"
                                 y3="-3.029173"
                                 z3="0.002941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H7N3OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.20299999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.143435 0.000000 4.673954 6.426358 0.000000 2.685779 2.803712 3.695645 0.000000 2.820194 5.618901 2.718152 3.683384 0.000000 5.042086 5.532524 2.339043 2.831460 4.342643 0.000000 2.659725 4.025518 2.408347 1.409825 2.464676 2.412446 0.000000 1.818756 4.291144 2.885340 2.384765 1.364051 3.719923 1.408350 0.000000 1.867741 1.803362 4.675074 1.308242 3.885190 4.129619 2.267367 2.530645 0.000000 4.077364 5.317520 1.289664 2.524348 2.973776 1.379029 1.466454 2.510740 3.647986 0.000000 4.591659 1.884189 6.595007 3.003206 6.554727 5.064469 4.412824 5.194748 2.794623 5.335020 0.000000 3.724193 6.272690 1.900634 3.984731 1.037771 3.910924 2.602881 2.016618 4.480660 2.549556 6.971158 0.000000 3.016450 6.070566 3.656744 4.486096 1.015591 5.357675 3.389676 2.101713 4.452418 3.989331 7.216044 1.805380 0.000000 4.765168 2.476839 6.267313 2.890862 6.461435 4.629950 4.231013 5.136811 2.961845 5.005310 1.098971 6.788349 7.183131 0.000000 5.447263 2.421042 7.694983 4.093380 7.587327 6.112323 5.502944 6.223458 3.749964 6.432548 1.100558 8.044312 8.201929 1.813023 0.000000 4.765058 2.476838 6.267008 2.890820 6.461525 4.629890 4.230960 5.136796 2.961798 5.005202 1.098972 6.788564 7.183164 1.805119 1.813024 0.000000 4.963501 4.873746 3.243420 2.422506 4.843486 1.019446 2.558155 3.964362 3.712338 2.079502 4.169644 4.595511 5.836781 3.723765 5.183281 3.723915 0.000000 6.002495 6.527728 2.574155 3.848439 4.995506 1.017519 3.347112 4.567638 5.147102 2.074983 5.944314 4.391467 6.003869 5.463280 6.957623 5.463142 1.775879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H7N3OS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.42973"
                                 y3="-1.981208"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.984701"
                                 y3="-0.150005"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.381983"
                                 y3="0.72373"
                                 z3="-0.000696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.313598"
                                 y3="0.702059"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.384951"
                                 y3="-1.804961"
                                 z3="0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.868144"
                                 y3="2.506821"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.021096"
                                 y3="0.247971"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188195"
                                 y3="-1.150431"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.185554"
                                 y3="-0.273231"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.16869"
                                 y3="1.160941"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.136097"
                                 y3="1.728092"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.204731"
                                 y3="-1.16862"
                                 z3="0.001095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.468588"
                                 y3="-2.817101"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.657606"
                                 y3="2.133182"
                                 z3="0.902643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.21726"
                                 y3="1.9338"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.657508"
                                 y3="2.133247"
                                 z3="-0.902475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.892639"
                                 y3="2.802898"
                                 z3="0.000611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.626995"
                                 y3="3.184678"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                        </bondArray>
                        <formula concise="C5H7N3OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.20299999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3104530 0.5722537 0.3993493</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= 3916 NPrTT= 19165 LenC2= 3571 LenP2D= 11778.</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= 140 RedAO= T EigKep= 1.69D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18.</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">-1229.36744664561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.49093088468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.876515760933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.22215511629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.731224231608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.53137794447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309222828177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.58740105258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056023108118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.64172130771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054320255130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65286852413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011147216415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65365144447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000782920342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65374559431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094149837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65375125784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005663527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65375233859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001080757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381290270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060564107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381301911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381285581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381311183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381312717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381312736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381312740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381312742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.65381312742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1229.65381313</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">1.225601679772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.455659340319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225006052240e+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=50194219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79294 IEndB=       79294 NGot=   939524096 MDV=   890731418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731418 LenY=   890711377</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=   9870 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523772 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=50120494.</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= 9870 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 7.82D-15 1.75D-09 XBig12= 3.92D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 1.35D+02 3.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 9.00D-01 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 7.58D-04 3.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 2.42D-07 1.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 3.42D-11 7.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 6.62D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 273 with 57 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 116.31 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">165.001 -8.842 137.092 0.001 0.002 46.825</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">330.244 -17.285 299.929 -0.005 0.009 68.264</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">PT518.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T08:49:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.13030 -88.11231 -18.73060 -14.02703 -14.01906 -14.01379 -10.00446 -9.99247 -9.98755 -9.93568 -9.93320 -7.73144 -7.71326 -5.75368 -5.74945 -5.74192 -5.73695 -5.73126 -5.72218 -0.93931 -0.90017 -0.85770 -0.82139 -0.74645 -0.72674 -0.68164 -0.61784 -0.57757 -0.53104 -0.52231 -0.49347 -0.47160 -0.44840 -0.43292 -0.40926 -0.40062 -0.38791 -0.36190 -0.34834 -0.34449 -0.34057 -0.31659 -0.31195 -0.25109 -0.24718 -0.23137 -0.22329 -0.20896 -0.17488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.05353 -0.04298 -0.03952 -0.02042 0.00164 0.06062 0.07341 0.07396 0.08360 0.10611 0.12236 0.15019 0.15553 0.16324 0.19304 0.20508 0.21321 0.23828 0.23846 0.25163 0.26542 0.27171 0.28874 0.31257 0.31747 0.33336 0.34798 0.37310 0.37833 0.39200 0.39851 0.42740 0.43926 0.44094 0.47617 0.48053 0.49023 0.50782 0.51077 0.51387 0.54049 0.54989 0.56980 0.59110 0.59328 0.62420 0.65161 0.67259 0.71346 0.73626 0.75479 0.77801 0.80686 0.82574 0.84141 0.85316 0.90780 0.93981 0.96527 0.98178 1.02631 1.04332 1.05869 1.07406 1.10344 1.12630 1.16326 1.18713 1.35608 1.39844 1.45148 1.68375 5.07638 5.08824 5.10497 5.12376 5.16297 5.20692 7.35586 7.49655 22.31208 22.44588 22.53017 22.55939 22.67338 31.45489 31.47785 31.53154 41.55929 191.60178 191.76877</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O N N N C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.292850 0.268673 -0.345628 0.022614 -0.596243 -0.622912 0.148158 -0.216320 -0.508262 0.200296 -0.822694 0.385654 0.314805 0.280194 0.248398 0.280201 0.339573 0.330644</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S S O N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.292850 0.268673 -0.345628 0.022614 0.104216 0.047305 0.148158 -0.216320 -0.508262 0.200296 -0.013901</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">-5.94610666e-01 3.58228658e-01 1.03483831e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65000917e+02 -8.84246400e+00 1.37091943e+02 6.35012768e-04 1.90472733e-03 4.68246927e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6104 -0.0022 -0.0021 -0.0007 5.4266 9.0759 41.5651 94.9275 117.0460</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">41.5409 94.9254 117.0429 126.7656 142.4584 148.4980 205.6876 255.2950 309.9985 328.5838 348.5475 368.8472 384.6706 479.6167 514.6950 524.8294 579.5638 601.0573 602.7951 612.5034 654.7016 692.8199 733.6417 782.7613 825.3254 918.0949 982.0840 999.4552 1050.1472 1136.8041 1241.8062 1313.1616 1342.1197 1434.6623 1435.1080 1453.7725 1470.1725 1508.8388 1569.5719 1597.5158 1614.7902 3024.1855 3152.7011 3154.1486 3266.3629 3523.4683 3652.9004 3686.8123</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1229.567186</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.77863"
                        y3="2.15555"
                        z3="-0.001195">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000193447 -0.000150015 0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000070688 0.000005468 0.000013457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000141134 -0.000207990 0.000019201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000144167 0.000082934 -0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000228329 0.000012044 -0.000007983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005129 0.000021216 -0.000054837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000033697 0.000263977 -0.000001844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000028701 0.000012938 -0.000034702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000031782 0.000073407 0.000001606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003689 -0.000043532 0.000010446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024309 -0.000017142 0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003268 -0.000043638 -0.000009840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000051477 -0.000000559 -0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000057861 -0.000051711 -0.000001145</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.344896"
                        y3="0.34021"
                        z3="-0.001514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.016252"
                        y3="-0.57295"
                        z3="0.001561"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.679124"
                        y3="-0.528385"
                        z3="0.000387"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.034905"
                        y3="1.961869"
                        z3="0.001145"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.491395"
                        y3="-2.346628"
                        z3="0.002439"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.658358"
                        y3="-0.082574"
                        z3="0.000889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.834117"
                        y3="1.314766"
                        z3="0.000398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54502"
                        y3="0.452288"
                        z3="-0.000601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.800274"
                        y3="-1.002636"
                        z3="0.001822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.507925"
                        y3="-1.536913"
                        z3="-0.000698"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.850726"
                        y3="1.320462"
                        z3="0.002417"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.124811"
                        y3="2.973472"
                        z3="0.000513"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.032427"
                        y3="-1.944555"
                        z3="0.902334"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.590341"
                        y3="-1.735919"
                        z3="-0.001229"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.03138"
                        y3="-1.945429"
                        z3="-0.902784"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.514075"
                        y3="-2.636656"
                        z3="0.002476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.246032"
                        y3="-3.029173"
                        z3="0.002941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.20299999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,10,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:18SSO1N2NNC3C3C3C3CHHHHHHH/rB:;;;;;s4;s1s5s7;s1s2s4;s3s6s7;s2;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
