<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.9141"
                        y3="-1.2337"
                        z3="0.5449"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.3053"
                        y3="0.4443"
                        z3="-0.5531"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4707"
                        y3="-2.1145"
                        z3="-0.1242"/>
                  <atom elementType="N" id="a4" x3="1.7749" y3="1.4976" z3="0.0717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2704"
                        y3="-0.4495"
                        z3="-0.0073"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6012"
                        y3="0.9203"
                        z3="0.0343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2671"
                        y3="-1.5863"
                        z3="-0.0994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9964"
                        y3="1.4952"
                        z3="0.1056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0879"
                        y3="-0.8085"
                        z3="-0.0394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0535"
                        y3="0.1833"
                        z3="0.0045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4642"
                        y3="1.8270"
                        z3="0.0878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5032"
                        y3="-0.1750"
                        z3="-0.0253"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3507"
                        y3="-1.9110"
                        z3="-1.1431"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9095"
                        y3="-2.4428"
                        z3="0.4825"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2295"
                        y3="1.7480"
                        z3="1.1465"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0329"
                        y3="2.4272"
                        z3="-0.4700"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2792"
                        y3="2.8964"
                        z3="0.1496"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7686"
                        y3="-0.7995"
                        z3="0.8339"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7577"
                        y3="-0.6937"
                        z3="-0.9552"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1249"
                        y3="0.7260"
                        z3="0.0244"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4349"
                        y3="-2.2096"
                        z3="-0.1408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.22169999999994</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/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23199.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=000052855.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052855</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 7 8 9 21 10 11 6 7 9 8 11 13 14 15 16 10 12 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.0431 1.8033 1.8032 1.3636 0.969 1.3452 1.3516 1.4098 1.5147 1.4053 1.5107 1.4 1.0962 1.0955 1.0962 1.096 1.3849 1.4936 1.087 1.0948 1.0948 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 1 9 10 6 6 7 5 5 8 1 1 1 5 5 13 2 2 2 6 6 15 3 3 5 4 4 9 4 4 6 10 10 10 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 8 21 11 7 9 9 8 11 11 5 13 14 13 14 14 6 15 16 15 16 16 5 10 10 9 12 12 6 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">98.2474 98.2417 111.9869 116.0763 125.2138 118.4038 116.2893 126.0053 116.8611 117.0361 115.627 109.1731 105.1425 109.2917 109.8585 107.4 115.5539 109.0813 106.2342 109.2055 109.2429 107.1867 121.1602 119.4815 119.3561 123.8408 115.8741 120.2849 125.4289 113.9214 120.6496 110.8829 110.8692 110.6414 109.8756 107.2103 107.2297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 2 2 2 1 1 1 21 21 11 11 10 10 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 11 11 11 5 5 8 8 3 3 5 5 4 4 4 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">2 7 7 7 8 8 8 9 9 10 10 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">8 5 13 14 6 15 16 5 10 9 12 6 17 8 11 8 11 1 13 14 1 13 14 3 10 3 10 2 15 16 2 15 16 4 17 4 17 4 12 4 12 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-63.3677 54.3727 -69.32 175.7136 53.9173 -69.5332 175.2293 179.7545 0.3088 -0.3738 179.4762 -0.3204 179.5913 5.1894 -178.5251 -178.4582 -2.1727 -25.618 98.0126 -144.3881 157.9605 -78.4089 39.1905 -177.8393 1.6071 -1.1629 178.2835 -25.2124 98.1727 -144.89 158.5079 -78.107 38.8303 1.6109 -178.2954 178.2377 -1.6685 179.1606 -0.683 -0.2952 179.8612 119.4059 -118.258 0.5817 -60.7384 61.5977 -179.5626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4851 NPrTT= 23713 LenC2= 4486 LenP2D= 15014.</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= 154 RedAO= T EigKep= 8.41D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 9 out of a maximum of 116</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="57">0.00167 0.00715 0.00851 0.01409 0.01578 0.01680 0.02138 0.02170 0.02178 0.02308 0.02357 0.02452 0.05363 0.05827 0.07024 0.07159 0.07249 0.07536 0.10722 0.11733 0.12121 0.12601 0.15408 0.15963 0.16001 0.16035 0.16156 0.16466 0.19622 0.20739 0.23136 0.23681 0.24007 0.24207 0.25036 0.25218 0.25481 0.25731 0.30403 0.31496 0.33566 0.34097 0.34131 0.34147 0.34187 0.34258 0.34280 0.34988 0.35788 0.41020 0.43051 0.44509 0.49849 0.50858 0.53580 0.55326 0.59093</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.58513534D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100428 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="106">4.30532 3.55674 3.57541 2.65994 1.86959 2.57756 2.56991 2.69289 2.87377 2.68755 2.87044 2.68504 2.08555 2.08710 2.08466 2.08761 2.68561 2.86356 2.07270 2.09564 2.09526 2.07967 1.65536 1.60699 1.93204 2.06084 2.21855 2.03707 2.02627 2.18827 2.05726 2.03713 2.03984 1.87592 1.83480 1.91712 1.91737 1.87048 2.00963 1.84638 1.84452 1.94112 1.92403 1.89190 2.03284 2.12362 2.12672 2.10574 2.05926 2.11816 2.17860 2.01631 2.08827 1.96124 1.96039 1.89028 1.88839 1.88016 1.88010 -1.13811 0.92795 -1.23552 3.05906 1.08948 -1.06153 -3.06584 -3.11445 0.03201 0.00669 3.14122 0.00855 -3.13539 0.09878 -3.07906 -3.09994 0.00541 -0.40143 1.74090 -2.48896 2.79699 -1.34387 0.70945 -3.12785 0.00886 -0.03698 3.09974 -0.60978 1.49002 -2.69416 2.56768 -1.61571 0.48330 -0.01477 3.12926 3.09374 -0.04541 3.12089 -0.01340 -0.01557 3.13332 2.09305 -2.05596 0.01825 -1.05565 1.07852 -3.13045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">0.00000 0.00007 0.00004 0.00006 -0.00002 0.00003 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">0.00012 0.00032 0.00038 0.00030 0.00005 -0.00001 -0.00007 -0.00004 -0.00005 0.00006 0.00001 0.00005 -0.00005 0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00015 -0.00012 -0.00008 0.00005 0.00031 -0.00010 -0.00019 0.00006 0.00004 -0.00008 -0.00007 0.00002 -0.00016 0.00019 -0.00006 0.00008 -0.00038 -0.00013 -0.00001 0.00027 0.00003 0.00024 -0.00010 -0.00001 0.00012 -0.00009 0.00006 0.00004 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00015 -0.00090 -0.00112 -0.00115 0.00047 0.00047 0.00026 -0.00048 -0.00048 -0.00021 -0.00016 0.00015 0.00004 -0.00099 -0.00057 -0.00067 -0.00025 0.00161 0.00175 0.00192 0.00129 0.00143 0.00161 0.00019 0.00019 0.00049 0.00049 -0.00012 -0.00036 0.00013 -0.00054 -0.00078 -0.00028 0.00009 0.00020 0.00048 0.00059 0.00005 -0.00001 0.00005 -0.00001 0.00019 0.00014 0.00016 0.00024 0.00019 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">-0.00018 0.00010 0.00002 -0.00007 -0.00006 0.00007 -0.00003 -0.00007 -0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00012 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00013 0.00002 -0.00019 -0.00006 0.00001 0.00002 -0.00004 0.00004 -0.00008 0.00003 0.00005 -0.00003 -0.00014 0.00002 0.00007 0.00003 0.00002 -0.00005 -0.00001 0.00008 -0.00003 -0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00007 0.00008 0.00009 -0.00003 -0.00005 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00005 0.00017 -0.00031 -0.00034 -0.00030 -0.00001 -0.00009 -0.00004 -0.00043 -0.00071 0.00026 0.00016 -0.00044 0.00007 -0.00014 -0.00022 -0.00022 -0.00030 0.00038 0.00039 0.00047 0.00045 0.00046 0.00055 -0.00012 0.00016 -0.00018 0.00009 -0.00003 -0.00002 -0.00001 0.00005 0.00006 0.00008 0.00046 -0.00006 0.00039 -0.00014 0.00015 0.00026 -0.00014 -0.00003 0.00017 0.00021 0.00017 0.00006 0.00010 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">-0.00007 0.00042 0.00040 0.00023 -0.00001 0.00005 -0.00010 -0.00011 -0.00008 0.00006 -0.00003 0.00009 -0.00008 0.00000 -0.00006 -0.00005 -0.00015 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00028 -0.00010 -0.00026 -0.00001 0.00032 -0.00008 -0.00023 0.00010 -0.00004 -0.00005 -0.00003 -0.00001 -0.00030 0.00021 0.00001 0.00011 -0.00036 -0.00018 -0.00002 0.00035 0.00000 0.00023 -0.00016 0.00000 0.00016 -0.00010 -0.00001 0.00012 0.00008 0.00002 -0.00010 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00121 -0.00147 -0.00145 0.00046 0.00038 0.00022 -0.00091 -0.00119 0.00005 -0.00001 -0.00029 0.00011 -0.00113 -0.00079 -0.00089 -0.00055 0.00199 0.00213 0.00240 0.00174 0.00189 0.00215 0.00007 0.00035 0.00030 0.00058 -0.00015 -0.00039 0.00013 -0.00048 -0.00072 -0.00020 0.00056 0.00014 0.00087 0.00045 0.00020 0.00026 -0.00009 -0.00004 0.00036 0.00035 0.00033 0.00030 0.00029 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">4.30526 3.55715 3.57581 2.66018 1.86959 2.57761 2.56981 2.69278 2.87368 2.68761 2.87041 2.68514 2.08547 2.08710 2.08459 2.08756 2.68546 2.86352 2.07269 2.09561 2.09525 2.07966 1.65564 1.60689 1.93178 2.06083 2.21888 2.03699 2.02604 2.18837 2.05722 2.03708 2.03981 1.87592 1.83450 1.91733 1.91737 1.87059 2.00927 1.84619 1.84449 1.94147 1.92403 1.89213 2.03268 2.12362 2.12688 2.10564 2.05924 2.11828 2.17868 2.01633 2.08817 1.96122 1.96037 1.89033 1.88841 1.88017 1.88007 -1.13809 0.92674 -1.23698 3.05761 1.08994 -1.06115 -3.06563 -3.11536 0.03082 0.00673 3.14121 0.00826 -3.13528 0.09765 -3.07985 -3.10083 0.00486 -0.39944 1.74303 -2.48656 2.79873 -1.34198 0.71161 -3.12778 0.00921 -0.03667 3.10032 -0.60993 1.48963 -2.69404 2.56720 -1.61643 0.48309 -0.01421 3.12940 3.09461 -0.04496 3.12109 -0.01315 -0.01566 3.13329 2.09341 -2.05562 0.01858 -1.05535 1.07881 -3.13018</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">0.000077 0.000017 0.004870 0.001004</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.222318e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 7 8 9 21 10 11 6 7 9 8 11 13 14 15 16 10 12 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.2783 1.8821 1.892 1.4076 0.9893 1.364 1.3599 1.425 1.5207 1.4222 1.519 1.4209 1.1036 1.1044 1.1032 1.1047 1.4212 1.5153 1.0968 1.109 1.1088 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 1 9 10 6 6 7 5 5 8 1 1 1 5 5 13 2 2 2 6 6 15 3 3 5 4 4 9 4 4 6 10 10 10 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">7 8 21 11 7 9 9 8 11 11 5 13 14 13 14 14 6 15 16 15 16 16 5 10 10 9 12 12 6 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">94.845 92.0738 110.6977 118.0775 127.1138 116.7153 116.0967 125.3785 117.8721 116.719 116.8743 107.4825 105.1262 109.8427 109.8569 107.1707 115.1431 105.7897 105.683 111.2182 110.2388 108.3979 116.4733 121.6743 121.8519 120.6503 117.9866 121.3618 124.8247 115.5259 119.6493 112.371 112.3222 108.3051 108.1968 107.7252 107.722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 2 2 2 1 1 1 21 21 11 11 10 10 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 11 11 11 5 5 8 8 3 3 5 5 4 4 4 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">2 7 7 7 8 8 8 9 9 10 10 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">8 5 13 14 6 15 16 5 10 9 12 6 17 8 11 8 11 1 13 14 1 13 14 3 10 3 10 2 15 16 2 15 16 4 17 4 17 4 12 4 12 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-65.2089 53.1675 -70.7899 175.271 62.4227 -60.821 -175.6598 -178.4451 1.834 0.3831 179.9787 0.4899 -179.6446 5.6597 -176.4169 -177.6134 0.3099 -23.0 99.7462 -142.607 160.2556 -76.9982 40.6486 -179.2125 0.5078 -2.1186 177.6018 -34.9377 85.3716 -154.3642 147.1175 -92.5732 27.691 -0.8462 179.2934 177.2583 -2.6021 178.8139 -0.7679 -0.892 179.5262 119.923 -117.7981 1.0457 -60.4844 61.7945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.9141"
                                 y3="-1.2337"
                                 z3="0.5449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.3053"
                                 y3="0.4443"
                                 z3="-0.5531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.4707"
                                 y3="-2.1145"
                                 z3="-0.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.7749" y3="1.4976" z3="0.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2704"
                                 y3="-0.4495"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6012"
                                 y3="0.9203"
                                 z3="0.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2671"
                                 y3="-1.5863"
                                 z3="-0.0994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9964"
                                 y3="1.4952"
                                 z3="0.1056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0879"
                                 y3="-0.8085"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0535"
                                 y3="0.1833"
                                 z3="0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4642"
                                 y3="1.8270"
                                 z3="0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5032"
                                 y3="-0.1750"
                                 z3="-0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.3507"
                                 y3="-1.9110"
                                 z3="-1.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9095"
                                 y3="-2.4428"
                                 z3="0.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2295"
                                 y3="1.7480"
                                 z3="1.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0329"
                                 y3="2.4272"
                                 z3="-0.4700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2792"
                                 y3="2.8964"
                                 z3="0.1496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7686"
                                 y3="-0.7995"
                                 z3="0.8339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7577"
                                 y3="-0.6937"
                                 z3="-0.9552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.1249"
                                 y3="0.7260"
                                 z3="0.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4349"
                                 y3="-2.2096"
                                 z3="-0.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.22169999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5217219 0.4969831 0.3884454</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06111 -0.05017 -0.04185 0.01480 0.02450 0.04204 0.07901 0.08830 0.10417 0.11369 0.12062 0.14230 0.15130 0.15527 0.16690 0.17579 0.17790 0.18430 0.19935 0.21330 0.23185 0.24497 0.25478 0.26087 0.27446 0.27940 0.28850 0.29515 0.30553 0.32193 0.33632 0.35292 0.36658 0.38018 0.38309 0.39153 0.40931 0.41453 0.42679 0.44057 0.44296 0.45236 0.47830 0.49267 0.51025 0.51911 0.54735 0.55875 0.57691 0.59096 0.59875 0.61837 0.62191 0.64559 0.65755 0.69673 0.72389 0.72864 0.75252 0.77921 0.80541 0.85781 0.88364 0.90373 0.92331 0.94156 0.97207 0.97871 1.00248 1.06300 1.06824 1.09019 1.11128 1.12217 1.14839 1.20805 1.22463 1.28003 1.29259 1.30989 1.45791 1.70643 4.95979 5.10287 5.10943 5.14967 5.15738 5.32379 7.35610 7.40542 22.31807 22.54112 22.58199 22.60121 22.61642 22.65727 22.68244 22.77111 31.53554 41.50534 191.60165 191.64730</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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               <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>
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                                 x3="-3.343013"
                                 y3="0.54903"
                                 z3="-0.773303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.399193"
                                 y3="-2.159365"
                                 z3="-0.094893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.788094"
                                 y3="1.53009"
                                 z3="0.023271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.288243"
                                 y3="-0.447277"
                                 z3="0.005057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.605178"
                                 y3="0.941288"
                                 z3="0.05107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.265681"
                                 y3="-1.609324"
                                 z3="-0.077918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.005913"
                                 y3="1.520925"
                                 z3="0.147208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.092251"
                                 y3="-0.78709"
                                 z3="-0.032218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.109611"
                                 y3="0.205047"
                                 z3="-0.01347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.471252"
                                 y3="1.86873"
                                 z3="0.049285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.577516"
                                 y3="-0.169948"
                                 z3="-0.042906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.335423"
                                 y3="-1.96651"
                                 z3="-1.119814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.897788"
                                 y3="-2.45328"
                                 z3="0.532156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.34375"
                                 y3="1.576858"
                                 z3="1.195867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.028453"
                                 y3="2.538967"
                                 z3="-0.281136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.260329"
                                 y3="2.944837"
                                 z3="0.072305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.871878"
                                 y3="-0.79154"
                                 z3="0.827021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.854369"
                                 y3="-0.715365"
                                 z3="-0.967695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.171516"
                                 y3="0.755889"
                                 z3="-0.009478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.378618"
                                 y3="-2.299095"
                                 z3="-0.091949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.22169999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.278280 0.000000 4.545268 5.503105 0.000000 5.596667 5.284436 3.711776 0.000000 2.905640 3.306069 2.405966 2.867313 0.000000 3.322568 2.886035 3.694977 2.464794 1.425018 0.000000 1.882143 3.075282 2.721100 4.380833 1.520731 2.637901 0.000000 3.013682 1.892024 5.019750 3.796042 2.616184 1.518974 3.224451 0.000000 4.179597 4.691054 1.407580 2.420041 1.422190 2.423941 2.497599 3.867524 0.000000 5.369665 5.516047 2.470176 1.363987 2.485070 2.813590 3.832583 4.323758 1.421164 0.000000 4.732612 4.119086 4.136110 1.359937 2.437760 1.420863 3.889727 2.503378 2.728673 2.335807 0.000000 6.715235 6.996008 2.950521 2.469117 3.875990 4.328811 5.052681 5.836940 2.560766 1.515333 3.716663 0.000000 2.451222 3.237040 2.926735 4.825889 2.161016 3.218619 1.103626 3.770557 2.909896 4.219942 4.397718 5.340817 0.000000 2.418085 4.086223 2.399104 4.831166 2.161811 3.440953 1.104445 4.143722 2.656118 4.050785 4.559299 5.056941 1.776928 0.000000 3.021251 2.435690 5.443808 4.295266 3.120939 2.176498 3.596737 1.103154 4.347706 4.814227 3.053535 6.296609 4.351385 4.332820 0.000000 4.038706 2.435189 5.818742 3.959359 3.468125 2.165330 4.222728 1.104715 4.567648 4.758402 2.609007 6.230719 4.634975 5.182893 1.790699 0.000000 5.376636 4.408970 5.232385 2.082782 3.436844 2.182605 4.805378 2.677497 3.824957 3.306607 1.096825 4.551801 5.299896 5.540070 3.148808 2.351207 0.000000 6.914996 7.510847 2.972380 3.221511 4.254497 4.863005 5.280360 6.352800 2.909405 2.192076 4.387045 1.108963 5.682139 5.059451 6.661786 6.865435 5.251038 0.000000 7.057694 7.310184 2.979062 3.208360 4.263725 4.865176 5.273119 6.370786 2.917115 2.191321 4.376903 1.108766 5.340641 5.277585 6.953558 6.757931 5.234101 1.796417 0.000000 7.495363 7.556081 4.023900 2.506224 4.619228 4.780673 5.929758 6.226593 3.444296 2.134220 3.864430 1.100512 6.242649 6.024116 6.676492 6.456994 4.482808 1.784390 1.784195 0.000000 5.525472 6.427529 0.989347 3.876165 3.248198 4.407218 3.709029 5.820126 1.986069 2.519773 4.585713 2.443978 3.867973 3.338880 6.243577 6.547130 5.658000 2.312370 2.335160 3.543192 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4125018 0.4782030 0.3735092</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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4851 NPrTT= 23713 LenC2= 4466 LenP2D= 14871.</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= 154 RedAO= T EigKep= 9.08D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 150 150 150 150 151 MxSgAt= 21 MxSgA2= 21.</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">-1235.39672257558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.44279813335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046075557767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.56954982608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126751692731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.57423696829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004687142211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58498546897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010748500683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58562464800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000639179022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58567415977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049511777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58568717691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013017137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583868144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151504532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583829198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000389467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583896501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000673033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583910904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583911867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583911972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583911980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.58583911980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1235.58583912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.232414662163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.699796538433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.340088191321e+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=73181836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91896 IEndB=       91896 NGot=  4160749568 MDV=  4089429593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4089429593 LenY=  4089405436</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=  11935 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">1.08920783e+00 -3.09017822e-01 -1.93558734e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013647706 -0.054840848 0.052436768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038360376 0.044818261 -0.054211083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020599808 -0.029770208 -0.001121064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005997509 0.009643806 0.000958897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013104150 -0.015855233 -0.003445974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133406 -0.001504953 0.003319195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020496027 -0.005765047 -0.006433817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016685935 0.014341177 0.009736301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009130676 0.014565979 0.000052548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029376503 0.014575722 0.000780472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151473 0.017058636 -0.000020121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006981798 -0.000411614 0.000190499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311461 -0.002362488 -0.005219553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937328 -0.004710303 0.001311254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002210291 0.000729498 0.005741736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577678 0.004704868 -0.003058799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443914 0.006711960 -0.000281238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005514128 -0.006904179 0.005772360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005442012 -0.006128805 -0.006660944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200698 0.003272661 0.000148509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016865657 -0.002168890 0.000004055</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054840848</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016802556</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61303938298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61307420511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034822135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61307224749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001957622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61307479857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002551079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312158594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046787367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312172386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312163662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312187511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312188254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312188274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312188282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61312188281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1235.61312188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.231291448600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.652388079134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317202581601e+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=73181836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91896 IEndB=       91896 NGot=  4160749568 MDV=  4089429593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4089429593 LenY=  4089405436</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.231291448600D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT900.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T05:30:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.086817 0.087533 -0.411057 0.015092 0.237243 0.435064 -0.855533 -0.881895 0.109206 -0.022692 -0.548821 -0.836981 0.307024 0.302565 0.304950 0.279723 0.256892 0.229862 0.230281 0.290748 0.383979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">0.74115 1.22719 0.97969 1.00723 1.08713 0.92227 1.79398 1.79617 1.80180 0.21198 0.21192 0.21126 0.63669 0.65525 0.72772 0.49729 0.65804 0.77575 0.74115 1.22718 0.97968 1.00736 1.08860 0.92348 1.80248 1.78938 1.79996 0.21076 0.21298 0.21157 0.74465 0.56739 0.70393 0.74073 0.47104 0.71892 1.13229 0.85946 0.94684 0.89815 1.08388 1.06429 1.30987 0.29024 0.32198 0.52842 1.15978 0.83030 0.89140 0.74454 1.05652 1.03439 0.82841 0.08424 0.09351 0.28375 1.17436 0.81391 0.75315 0.38159 0.89029 0.91278 0.78389 -0.09955 -0.09478 0.20845 1.17439 0.81388 0.75234 0.40423 0.89709 0.90809 0.77670 -0.16356 -0.21349 0.20715 1.17427 0.81416 0.70685 0.87842 0.80159 0.91183 0.94983 0.09816 0.20071 0.28735 1.17430 0.81414 0.70680 0.89761 0.83880 0.89453 0.92124 0.13923 0.22674 0.26433 1.17441 0.81382 0.76512 0.39384 0.95199 0.76211 0.82767 -0.00521 0.02630 0.21010 1.17435 0.81405 0.75762 0.35011 0.90765 0.86677 0.80119 -0.01415 0.08656 0.23898 1.17437 0.81407 0.76074 0.52716 0.86398 0.95296 0.78199 0.20289 0.21812 0.23521 1.17419 0.81431 0.72183 0.73174 0.87407 0.94531 0.91697 0.15196 0.29251 0.19152 0.50366 0.19076 0.50225 0.19951 0.50389 0.18604 0.50734 0.22364 0.51691 0.23204 0.50611 0.26510 0.50602 0.26179 0.50422 0.21327 0.48029 0.14017</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.057496 0.058753 -0.435434 -0.006820 0.275893 0.443165 -0.823160 -0.877712 0.079853 0.016864 -0.531482 -0.814421 0.305576 0.298247 0.310074 0.269020 0.251050 0.228788 0.232196 0.282512 0.379540</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">1.12996896e+00 -3.56305409e-01 9.51188197e-02</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">2.8721 -0.9056 0.2418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0212</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.7765 -1.0473 0.3529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9041 3.5350 -1.6308 -11.7765 -1.0473 0.3529</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">207.5754 21.2860 9.2998 37.5463 -13.5147 4.3274 46.3966 2.7589 3.5320 -1.4992</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.001E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.099E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4156827,2.6281494,-1.2124667,-8.7555634,-0.7786233,0.262339</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N1O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.129969 -0.3563054 0.0951188</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000065025 0.000016996 0.000016860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026882 -0.000022796 -0.000021772</array>
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                        <array dataType="xsd:double" id="a1.2" size="3">0.000015070 -0.000078532 0.000027689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039644 0.000044486 -0.000021356</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.4" size="3">-0.000057885 0.000030403 0.000003182</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035777 -0.000061112 -0.000020650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000144151 -0.000023333 -0.000049730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000054805 0.000060426 0.000036443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000050052 0.000135037 -0.000020571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026292 -0.000119125 0.000019654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000067649 -0.000006111 0.000022594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005657 0.000009190 0.000008487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018690 0.000002704 0.000029388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020606 0.000014596 0.000016747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012158 -0.000002430 -0.000028878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002946 -0.000018003 -0.000016025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001921 -0.000006750 -0.000007716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007897 0.000009459 -0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002332 0.000005393 0.000011253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003557 -0.000009227 0.000001146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017465 0.000018730 -0.000005743</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.34301284"
                        y3="0.54903034"
                        z3="-0.77330324"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.39919284"
                        y3="-2.15936501"
                        z3="-0.0948931"/>
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                        id="a4"
                        x3="1.78809413"
                        y3="1.53008965"
                        z3="0.02327064"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28824271"
                        y3="-0.44727714"
                        z3="0.00505746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60517764"
                        y3="0.94128759"
                        z3="0.05107009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26568124"
                        y3="-1.60932396"
                        z3="-0.07791849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00591279"
                        y3="1.52092514"
                        z3="0.14720753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09225088"
                        y3="-0.78708967"
                        z3="-0.03221779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1096106"
                        y3="0.2050474"
                        z3="-0.01347017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4712518"
                        y3="1.86872968"
                        z3="0.04928488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.57751591"
                        y3="-0.16994797"
                        z3="-0.04290576"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3354225"
                        y3="-1.96650961"
                        z3="-1.11981385"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89778832"
                        y3="-2.45328017"
                        z3="0.53215622"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.34375043"
                        y3="1.5768579"
                        z3="1.19586681"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.02845275"
                        y3="2.53896695"
                        z3="-0.28113591"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26032916"
                        y3="2.94483743"
                        z3="0.07230492"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.87187811"
                        y3="-0.79154"
                        z3="0.82702126"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.85436932"
                        y3="-0.71536541"
                        z3="-0.96769461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.17151579"
                        y3="0.75588876"
                        z3="-0.00947772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.37861818"
                        y3="-2.29909539"
                        z3="-0.09194909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.22169999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9NOS2)]</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="-3.01858"
                        y3="-1.29167"
                        z3="0.52944"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.34301"
                        y3="0.54903"
                        z3="-0.7733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.39919"
                        y3="-2.15937"
                        z3="-0.09489"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.78809"
                        y3="1.53009"
                        z3="0.02327"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.28824"
                        y3="-0.44728"
                        z3="0.00506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60518"
                        y3="0.94129"
                        z3="0.05107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26568"
                        y3="-1.60932"
                        z3="-0.07792"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00591"
                        y3="1.52093"
                        z3="0.14721"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09225"
                        y3="-0.78709"
                        z3="-0.03222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10961"
                        y3="0.20505"
                        z3="-0.01347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.47125"
                        y3="1.86873"
                        z3="0.04929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.57752"
                        y3="-0.16995"
                        z3="-0.04291"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.33542"
                        y3="-1.96651"
                        z3="-1.11981"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.89779"
                        y3="-2.45328"
                        z3="0.53216"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.34375"
                        y3="1.57686"
                        z3="1.19587"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.02845"
                        y3="2.53897"
                        z3="-0.28114"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26033"
                        y3="2.94484"
                        z3="0.07231"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.87188"
                        y3="-0.79154"
                        z3="0.82702"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.85437"
                        y3="-0.71537"
                        z3="-0.9677"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.17152"
                        y3="0.75589"
                        z3="-0.00948"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.37862"
                        y3="-2.2991"
                        z3="-0.09195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.22169999999994</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/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24213.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=000052855-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">000052855</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000189 0.000051 0.033622 0.010621</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.607920e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">868.2809399791</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-3.018585"
                                 y3="-1.291666"
                                 z3="0.52944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.343013"
                                 y3="0.54903"
                                 z3="-0.773303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.399193"
                                 y3="-2.159365"
                                 z3="-0.094893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.788094"
                                 y3="1.53009"
                                 z3="0.023271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.288243"
                                 y3="-0.447277"
                                 z3="0.005057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.605178"
                                 y3="0.941288"
                                 z3="0.05107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.265681"
                                 y3="-1.609324"
                                 z3="-0.077918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.005913"
                                 y3="1.520925"
                                 z3="0.147208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.092251"
                                 y3="-0.78709"
                                 z3="-0.032218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.109611"
                                 y3="0.205047"
                                 z3="-0.01347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.471252"
                                 y3="1.86873"
                                 z3="0.049285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.577516"
                                 y3="-0.169948"
                                 z3="-0.042906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.335423"
                                 y3="-1.96651"
                                 z3="-1.119814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.897788"
                                 y3="-2.45328"
                                 z3="0.532156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.34375"
                                 y3="1.576858"
                                 z3="1.195867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.028453"
                                 y3="2.538967"
                                 z3="-0.281136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.260329"
                                 y3="2.944837"
                                 z3="0.072305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.871878"
                                 y3="-0.79154"
                                 z3="0.827021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.854369"
                                 y3="-0.715365"
                                 z3="-0.967695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.171516"
                                 y3="0.755889"
                                 z3="-0.009478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.378618"
                                 y3="-2.299095"
                                 z3="-0.091949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.22169999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.278279 0.000000 4.545267 5.503105 0.000000 5.596667 5.284436 3.711777 0.000000 2.905639 3.306069 2.405967 2.867314 0.000000 3.322567 2.886035 3.694977 2.464794 1.425019 0.000000 1.882143 3.075282 2.721100 4.380833 1.520731 2.637901 0.000000 3.013681 1.892025 5.019750 3.796042 2.616184 1.518973 3.224451 0.000000 4.179597 4.691054 1.407580 2.420041 1.422191 2.423942 2.497599 3.867525 0.000000 5.369664 5.516047 2.470176 1.363988 2.485070 2.813591 3.832583 4.323759 1.421165 0.000000 4.732612 4.119087 4.136111 1.359936 2.437761 1.420864 3.889727 2.503378 2.728674 2.335808 0.000000 6.715235 6.996008 2.950521 2.469117 3.875991 4.328811 5.052681 5.836940 2.560766 1.515333 3.716663 0.000000 2.451222 3.237040 2.926736 4.825890 2.161016 3.218620 1.103627 3.770558 2.909897 4.219943 4.397719 5.340818 0.000000 2.418085 4.086222 2.399104 4.831166 2.161811 3.440953 1.104444 4.143722 2.656118 4.050785 4.559299 5.056940 1.776928 0.000000 3.021251 2.435690 5.443808 4.295265 3.120939 2.176498 3.596737 1.103154 4.347706 4.814227 3.053535 6.296609 4.351386 4.332820 0.000000 4.038706 2.435189 5.818743 3.959359 3.468125 2.165329 4.222729 1.104715 4.567648 4.758403 2.609008 6.230719 4.634975 5.182893 1.790699 0.000000 5.376635 4.408970 5.232384 2.082782 3.436843 2.182604 4.805378 2.677497 3.824957 3.306607 1.096825 4.551801 5.299896 5.540069 3.148807 2.351207 0.000000 6.914995 7.510847 2.972380 3.221511 4.254497 4.863006 5.280360 6.352800 2.909405 2.192076 4.387045 1.108963 5.682139 5.059450 6.661786 6.865435 5.251038 0.000000 7.057693 7.310184 2.979062 3.208360 4.263725 4.865176 5.273118 6.370785 2.917115 2.191320 4.376903 1.108766 5.340641 5.277584 6.953558 6.757931 5.234100 1.796417 0.000000 7.495363 7.556081 4.023901 2.506224 4.619228 4.780674 5.929758 6.226593 3.444296 2.134220 3.864430 1.100512 6.242650 6.024116 6.676491 6.456995 4.482808 1.784391 1.784195 0.000000 5.525472 6.427528 0.989346 3.876165 3.248198 4.407219 3.709029 5.820126 1.986068 2.519772 4.585712 2.443978 3.867974 3.338880 6.243576 6.547130 5.657999 2.312370 2.335160 3.543192 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9NOS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.519007"
                                 y3="-1.222075"
                                 z3="-0.527801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.854602"
                                 y3="0.701388"
                                 z3="0.646175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.883527"
                                 y3="-2.065612"
                                 z3="0.224263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.29375"
                                 y3="1.606496"
                                 z3="-0.128759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.206977"
                                 y3="-0.356655"
                                 z3="-0.015164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.101842"
                                 y3="1.027233"
                                 z3="-0.157153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.777789"
                                 y3="-1.506636"
                                 z3="0.127676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.497772"
                                 y3="1.605224"
                                 z3="-0.313955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.584881"
                                 y3="-0.699112"
                                 z3="0.06688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.607635"
                                 y3="0.285366"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.979302"
                                 y3="1.948252"
                                 z3="-0.198448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.072877"
                                 y3="-0.093079"
                                 z3="0.077854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.866148"
                                 y3="-1.794478"
                                 z3="1.189435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.404602"
                                 y3="-2.390301"
                                 z3="-0.41974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.818416"
                                 y3="1.593739"
                                 z3="-1.369419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.521816"
                                 y3="2.649235"
                                 z3="0.046407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.774461"
                                 y3="3.021417"
                                 z3="-0.295308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.377893"
                                 y3="-0.77158"
                                 z3="-0.744582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.331952"
                                 y3="-0.577882"
                                 z3="1.040771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.672217"
                                 y3="0.826064"
                                 z3="-0.006371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.862121"
                                 y3="-2.209362"
                                 z3="0.246514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.22169999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4125019 0.4782030 0.3735092</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= 4851 NPrTT= 23713 LenC2= 4466 LenP2D= 14871.</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= 154 RedAO= T EigKep= 9.08D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21.</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">-1235.43220487231</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.03253543537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.399669436947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.35568015632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323144720956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.48739887053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131718714211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.60102333350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113624462967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.60996935086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008946017364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61248224151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002512890647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61300498061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000522739094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61304922133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044240729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61305263133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003409994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308139416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028762837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308134443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308154408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308170925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308173170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308173259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308173266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308173265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.61308173268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1235.61308173</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">1.231291673471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.652388440743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317202745560e+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=73181780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91840 IEndB=       91840 NGot=   939524096 MDV=   868204177</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204177 LenY=   868180020</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=  11935 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523728 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=73096354.</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= 11935 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.35D+02 9.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 9.88D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 5.32D-01 9.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 3.69D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 7.51D-08 3.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 9.90D-12 4.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 1.34D-15 6.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 315 with 66 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 127.14 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">169.366 5.469 139.484 0.742 2.210 72.574</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.723 16.137 324.989 6.044 19.597 134.451</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">PT809.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T05:34:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-88.10720 -88.10713 -18.81379 -14.00593 -9.98425 -9.95589 -9.94559 -9.94479 -9.94234 -9.93972 -9.93737 -9.91152 -7.70640 -7.70622 -5.73082 -5.73048 -5.72602 -5.72599 -5.71396 -5.71379 -0.99229 -0.87485 -0.78277 -0.73240 -0.71912 -0.70354 -0.64979 -0.60537 -0.58341 -0.57847 -0.52715 -0.49743 -0.46891 -0.44193 -0.42073 -0.40666 -0.39964 -0.39194 -0.38033 -0.36500 -0.35563 -0.34969 -0.34244 -0.33693 -0.32649 -0.31728 -0.29439 -0.24603 -0.22604 -0.21688 -0.20897 -0.19950</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.10401 -0.06764 -0.04922 -0.00171 0.00401 0.02422 0.06946 0.08417 0.09662 0.11117 0.11997 0.13252 0.14186 0.15081 0.16200 0.16790 0.17201 0.17579 0.19138 0.20702 0.23399 0.23991 0.24712 0.26299 0.27456 0.28330 0.29006 0.29087 0.30598 0.31697 0.32174 0.34513 0.35834 0.37297 0.37725 0.38334 0.39387 0.40392 0.41357 0.43042 0.43835 0.44749 0.47084 0.48983 0.50446 0.51542 0.54028 0.55035 0.57218 0.59037 0.59178 0.59938 0.61320 0.64637 0.65593 0.69074 0.71848 0.73331 0.74583 0.76421 0.80004 0.85013 0.85382 0.89111 0.91684 0.94593 0.95155 0.97795 1.00947 1.04719 1.06590 1.08407 1.10773 1.11922 1.14737 1.19909 1.21417 1.27379 1.27994 1.30138 1.44312 1.69814 5.07505 5.11457 5.13244 5.13432 5.14345 5.19061 7.33876 7.36031 22.31114 22.54027 22.57558 22.58753 22.60759 22.64089 22.65939 22.74613 31.52435 41.49942 191.56594 191.58620</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.057464 0.058712 -0.435410 -0.006983 0.276152 0.442930 -0.823139 -0.877660 0.079570 0.017200 -0.531315 -0.814429 0.305535 0.298243 0.310058 0.269026 0.251027 0.228772 0.232187 0.282512 0.379548</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S S O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.057464 0.058712 -0.055862 -0.006983 0.276152 0.442930 -0.219361 -0.298576 0.079570 0.017200 -0.280288 -0.070958</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">-1.12956327e+00 -3.66604538e-01 -5.30550322e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69366420e+02 5.46916237e+00 1.39484169e+02 7.42483903e-01 2.21030736e+00 7.25741918e+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">-11.9313 -6.7755 0.0019 0.0020 0.0023 9.4259 51.1340 93.3957 126.2806</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">50.9574 93.3903 126.2713 147.8527 203.9180 208.7807 266.9195 288.0268 292.4342 306.8650 321.1854 355.2199 420.2453 470.7942 490.4364 534.5525 555.8938 575.8963 625.0170 698.8836 711.5166 746.6449 761.9404 857.4470 879.0712 887.7210 920.5807 961.5246 1041.7973 1075.6648 1160.9351 1169.9743 1189.6443 1203.2028 1229.5258 1263.4358 1266.7238 1305.3964 1336.4203 1381.7585 1397.9198 1410.2280 1416.2609 1448.1170 1476.4838 1477.0231 1549.1306 1581.7585 2957.8667 3013.9439 3016.4271 3029.8142 3078.1151 3082.0329 3113.4670 3120.2067 3582.5447</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">4.2276 5.9806 3.0455 1.0707 6.0838 3.3303 3.4915 4.8705 4.5988 3.7396 1.9522 1.6503 22.4979 5.3012 5.0596 4.8887 4.9492 4.5450 5.4388 6.3045 5.1896 3.4987 5.8890 1.6993 2.4453 2.3210 1.6963 1.8669 1.5333 4.0550 1.3598 1.1567 1.3044 3.1958 1.7046 1.7554 1.7485 1.5470 4.6570 2.1366 1.9129 1.1145 1.1330 1.5075 1.0554 1.6240 6.2180 7.4377 1.0402 1.0575 1.0578 1.0980 1.1030 1.1048 1.0942 1.0911 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0065 0.0307 0.0286 0.0138 0.1491 0.0855 0.1466 0.2381 0.2317 0.2075 0.1187 0.1227 2.3410 0.6923 0.7170 0.8231 0.9011 0.8881 1.2518 1.8143 1.5479 1.1492 2.0143 0.7361 1.1134 1.0777 0.8470 1.0169 0.9805 2.7644 1.0798 0.9329 1.0877 2.7258 1.5183 1.6509 1.6530 1.5532 4.9005 2.4034 2.2024 1.3058 1.3389 1.8626 1.3556 2.0875 8.7918 10.9640 5.3621 5.6598 5.6709 5.9388 6.1575 6.1830 6.2496 6.2588 8.0572</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.7736 0.9722 2.4093 0.0683 0.1983 1.4490 4.7981 3.8844 0.6938 3.2450 49.5899 78.4573 0.2496 21.8164 0.3208 2.9265 0.2640 4.8523 0.5162 9.7644 8.7761 1.0186 6.8247 0.7450 13.7095 20.5689 11.8349 11.5593 3.8261 11.6464 103.6206 5.2619 77.8256 27.4268 6.5351 3.1037 4.2056 9.0589 10.1176 88.1323 13.2239 8.5316 44.2804 10.1115 17.7811 16.6202 18.6810 7.2391 26.7200 10.8207 1.5575 21.5025 3.7387 1.8200 3.2863 15.8936 46.2366</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005556 0.000018798 -0.000063946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000018230 -0.000017116 -0.000025981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008176 -0.000009071 -0.000010381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000021540 0.000023102 -0.000008109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000012524 0.000012318 0.000016535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000010200 -0.000016270 -0.000005980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000007519 -0.000040027 -0.000015720</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.343013"
                        y3="0.54903"
                        z3="-0.773303"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.399193"
                        y3="-2.159365"
                        z3="-0.094893"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.788094"
                        y3="1.53009"
                        z3="0.023271"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.288243"
                        y3="-0.447277"
                        z3="0.005057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.605178"
                        y3="0.941288"
                        z3="0.05107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.265681"
                        y3="-1.609324"
                        z3="-0.077918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.005913"
                        y3="1.520925"
                        z3="0.147208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.092251"
                        y3="-0.78709"
                        z3="-0.032218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.109611"
                        y3="0.205047"
                        z3="-0.01347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.471252"
                        y3="1.86873"
                        z3="0.049285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.577516"
                        y3="-0.169948"
                        z3="-0.042906"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.335423"
                        y3="-1.96651"
                        z3="-1.119814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.897788"
                        y3="-2.45328"
                        z3="0.532156"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.34375"
                        y3="1.576858"
                        z3="1.195867"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.028453"
                        y3="2.538967"
                        z3="-0.281136"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.260329"
                        y3="2.944837"
                        z3="0.072305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.871878"
                        y3="-0.79154"
                        z3="0.827021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.854369"
                        y3="-0.715365"
                        z3="-0.967695"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.171516"
                        y3="0.755889"
                        z3="-0.009478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.378618"
                        y3="-2.299095"
                        z3="-0.091949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.22169999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NOS2/c1-5-8(10)7-4-12-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,7,10,6,5,9,4,3,2,1/CRV:2.3,5.3,6.3,7.3,8.3,9.2/rA:21SSON2C3C3CCC3C3C3CHHHHHHHHH/rB:s1;;;;s5;s1s5;s2s6;s3s5;s4s9;s4s6;s10;s7;s7;s8;s8;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
