<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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="-3.0825"
                        y3="0.1961"
                        z3="-0.5039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1055"
                        y3="-0.6767"
                        z3="-0.2429"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.2790"
                        y3="1.4760"
                        z3="0.2593"/>
                  <atom elementType="O" id="a4" x3="2.4569" y3="1.3502" z3="0.6097"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.3057"
                        y3="0.5226"
                        z3="-0.1770"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0394"
                        y3="-1.5691"
                        z3="-0.0391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7995"
                        y3="-0.2474"
                        z3="0.0531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3857"
                        y3="-0.3145"
                        z3="-0.2241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3213"
                        y3="1.9585"
                        z3="-0.3407"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3214"
                        y3="-1.5341"
                        z3="0.1349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1412"
                        y3="0.2250"
                        z3="0.1725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8857"
                        y3="-1.1201"
                        z3="0.4486"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4746"
                        y3="-0.2666"
                        z3="-0.1504"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4548"
                        y3="2.4144"
                        z3="0.6430"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6154"
                        y3="2.2888"
                        z3="-0.7952"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1296"
                        y3="2.2479"
                        z3="-1.0153"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8826"
                        y3="-2.4410"
                        z3="0.3105"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4951"
                        y3="-1.1382"
                        z3="1.4692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7200"
                        y3="-2.0833"
                        z3="-0.0398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.9590"
                        y3="-0.9163"
                        z3="0.4784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.7357"
                        y3="-0.0594"
                        z3="0.8914"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6466"
                        y3="0.6146"
                        z3="-0.7753"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1005"
                        y3="-1.0853"
                        z3="-0.5150"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.15149999999994</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/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/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-18419.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=000131773.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 2 2 4 5 5 5 6 6 7 7 9 9 9 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 8 12 11 13 11 7 8 9 8 10 10 11 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.5031 1.7939 1.8124 1.384 1.4322 1.2478 1.3665 1.3672 1.4453 1.3146 1.3723 1.3751 1.4274 1.0924 1.0923 1.0919 1.0809 1.0929 1.0926 1.0929 1.0938 1.0939 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">3 3 8 11 7 7 8 8 5 5 10 1 1 5 5 5 5 14 14 15 6 6 7 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">8 12 12 13 8 9 9 10 10 11 11 5 6 6 14 15 16 15 16 16 7 17 17 4 7 7 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">106.6681 107.0739 97.4988 117.394 107.4379 125.9888 126.5733 104.7568 104.8375 126.0017 129.1607 125.328 122.8713 111.8007 108.2976 109.7736 109.956 110.6892 110.8103 107.3142 111.1671 120.9345 127.8984 121.0911 114.4673 124.4415 110.1456 109.7602 108.3086 110.4032 109.1842 108.9974 110.1173 110.1258 108.1406 110.73 108.8364 108.8298</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 3 12 12 3 3 3 8 8 8 13 13 11 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 5 5 11 11 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">8 8 8 8 12 12 12 12 12 12 11 11 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">5 6 5 6 18 19 20 18 19 20 4 7 21 22 23 10 11 10 11 1 6 1 6 14 15 16 14 15 16 1 5 7 17 6 17 6 17 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-39.6899 140.4009 -150.0878 30.003 -55.0238 -176.7839 64.3213 55.0401 -66.72 174.3852 0.0066 179.9881 61.2329 -61.1591 -179.9615 -0.0086 179.8739 -179.9557 -0.0732 -179.9371 -0.0193 0.0096 179.9274 -89.8422 31.1089 148.9484 90.2206 -148.8283 -30.9888 179.9584 0.0382 -0.044 179.9251 0.0328 -179.9336 -179.8446 0.189 -149.835 30.1458 30.0185 -150.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 26408 LenC2= 4786 LenP2D= 16000.</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= 158 RedAO= T EigKep= 1.39D-03 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 19 out of a maximum of 112</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="63">0.00093 0.00189 0.00345 0.00558 0.01259 0.01510 0.01748 0.01892 0.01924 0.02301 0.03150 0.04872 0.06380 0.07355 0.07720 0.07774 0.07977 0.08759 0.10178 0.10757 0.13244 0.13869 0.14357 0.15748 0.15964 0.16006 0.16043 0.16072 0.16178 0.16208 0.16617 0.19618 0.20981 0.23823 0.24703 0.24891 0.25080 0.25312 0.25507 0.26027 0.28374 0.34222 0.34359 0.34382 0.34460 0.34464 0.34488 0.34536 0.34623 0.34771 0.35909 0.36226 0.38712 0.39315 0.41092 0.47286 0.47631 0.48418 0.49269 0.55354 0.56292 0.61952 0.84301</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63237046D-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">0.00026021 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.17000 3.58640 3.64378 2.64540 2.80056 2.37930 2.67559 2.60929 2.80548 2.55659 2.62461 2.66127 2.76818 2.07869 2.08191 2.08322 2.05276 2.07698 2.07720 2.07766 2.08438 2.08420 2.07626 1.87876 1.82540 1.64820 2.01020 1.84155 2.21707 2.22455 1.82882 1.84907 2.16063 2.27347 2.20768 2.09310 1.97736 1.91031 1.91409 1.88692 1.88524 1.92854 1.93875 1.92788 2.13364 2.22166 2.14955 1.92069 2.21294 1.84575 1.87709 1.84392 1.96631 1.95085 1.96946 1.92503 1.92597 1.82586 1.90508 1.94013 1.94097 -0.45540 2.80149 -2.32018 0.93672 -0.67723 -2.78213 1.39344 1.23447 -0.87044 -2.97805 0.00147 -3.14099 1.07265 -1.03364 -3.12282 0.00554 -3.13091 -3.13221 0.01452 -3.04465 -0.01183 0.09308 3.12590 -0.92458 1.14070 -3.02621 2.22167 -1.99623 0.12005 3.05362 0.01291 -0.00885 3.13173 0.00202 -3.13849 3.13802 -0.00250 3.13772 -0.00477 0.00261 -3.13988</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00013 0.00003 0.00012 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00014 0.00011 0.00002 -0.00001 -0.00007 -0.00016 0.00005 -0.00004 -0.00047 -0.00044 -0.00047 -0.00062 -0.00059 -0.00061 0.00002 0.00010 0.00000 -0.00002 -0.00009 -0.00007 -0.00006 -0.00004 0.00009 0.00013 0.00005 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00002 0.00010 -0.00009 -0.00004 0.00004 0.00002 0.00006 0.00001 -0.00005 -0.00007 0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00008 0.00006 0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00010 0.00003 0.00001 -0.00004 0.00004 -0.00006 0.00001 0.00004 -0.00002 -0.00004 0.00012 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00007 -0.00017 -0.00013 -0.00023 0.00037 0.00042 0.00038 0.00038 0.00044 0.00039 0.00007 -0.00009 -0.00014 -0.00017 -0.00014 0.00010 -0.00011 0.00013 -0.00009 -0.00012 -0.00003 -0.00015 -0.00005 -0.00002 0.00002 0.00007 0.00001 0.00004 0.00009 0.00002 -0.00006 0.00013 -0.00002 -0.00015 0.00002 0.00008 0.00025 -0.00005 -0.00021 -0.00031 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00001 0.00010 -0.00007 -0.00003 0.00004 0.00002 0.00006 0.00001 -0.00006 -0.00007 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00008 -0.00005 -0.00007 0.00006 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00009 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00008 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00009 -0.00010 0.00032 0.00037 0.00032 0.00036 0.00041 0.00036 0.00003 -0.00009 -0.00014 -0.00018 -0.00015 0.00025 0.00000 0.00015 -0.00009 -0.00020 -0.00018 -0.00010 -0.00009 -0.00049 -0.00043 -0.00040 -0.00061 -0.00055 -0.00052 0.00004 0.00004 0.00013 -0.00004 -0.00024 -0.00006 0.00003 0.00021 0.00004 -0.00008 -0.00026 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.16999 3.58650 3.64371 2.64537 2.80060 2.37932 2.67565 2.60929 2.80542 2.55652 2.62465 2.66125 2.76819 2.07870 2.08190 2.08321 2.05276 2.07700 2.07720 2.07766 2.08437 2.08420 2.07627 1.87878 1.82545 1.64822 2.01018 1.84154 2.21712 2.22452 1.82883 1.84905 2.16070 2.27342 2.20760 2.09316 1.97738 1.91033 1.91408 1.88694 1.88528 1.92845 1.93877 1.92789 2.13360 2.22170 2.14951 1.92069 2.21298 1.84575 1.87706 1.84400 1.96629 1.95082 1.96948 1.92503 1.92595 1.82584 1.90512 1.94014 1.94097 -0.45543 2.80145 -2.32027 0.93661 -0.67691 -2.78177 1.39377 1.23483 -0.87003 -2.97768 0.00149 -3.14108 1.07251 -1.03382 -3.12298 0.00578 -3.13091 -3.13206 0.01443 -3.04484 -0.01201 0.09298 3.12581 -0.92507 1.14027 -3.02661 2.22107 -1.99677 0.11953 3.05366 0.01294 -0.00873 3.13169 0.00179 -3.13855 3.13805 -0.00229 3.13776 -0.00485 0.00234 -3.14027</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">0.000033 0.000009 0.001188 0.000260</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">-2.549447e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 2 2 4 5 5 5 6 6 7 7 9 9 9 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 8 12 11 13 11 7 8 9 8 10 10 11 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.6775 1.8978 1.9282 1.3999 1.482 1.2591 1.4159 1.3808 1.4846 1.3529 1.3889 1.4083 1.4649 1.1 1.1017 1.1024 1.0863 1.0991 1.0992 1.0995 1.103 1.1029 1.0987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">3 3 8 11 7 7 8 8 5 5 10 1 1 5 5 5 5 14 14 15 6 6 7 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">8 12 12 13 8 9 9 10 10 11 11 5 6 6 14 15 16 15 16 16 7 17 17 4 7 7 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.6448 104.5879 94.4349 115.1759 105.5132 127.029 127.4574 104.7838 105.9438 123.7949 130.2605 126.4906 119.9259 113.2945 109.4528 109.6692 108.1128 108.0161 110.4971 111.0822 110.4596 122.2483 127.292 123.1602 110.0477 126.792 105.7536 107.5493 105.6491 112.6615 111.7757 112.8419 110.2962 110.35 104.6142 109.1531 111.1614 111.2096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">3 3 12 12 3 3 3 8 8 8 13 13 11 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 5 5 11 11 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 8 8 8 12 12 12 12 12 12 11 11 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">5 6 5 6 18 19 20 18 19 20 4 7 21 22 23 10 11 10 11 1 6 1 6 14 15 16 14 15 16 1 5 7 17 6 17 6 17 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-26.0927 160.5137 -132.9365 53.6699 -38.8023 -159.4046 79.8383 70.73 -49.8723 -170.6294 0.084 -179.9652 61.4586 -59.2235 -178.9247 0.3173 -179.3881 -179.4626 0.832 -174.4455 -0.6777 5.3331 179.1009 -52.9747 65.3573 -173.3889 127.2926 -114.3755 6.8783 174.9598 0.7394 -0.5073 179.4348 0.116 -179.8225 179.7952 -0.1433 179.7781 -0.2733 0.1493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.0825"
                                 y3="0.1961"
                                 z3="-0.5039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.1055"
                                 y3="-0.6767"
                                 z3="-0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.2790"
                                 y3="1.4760"
                                 z3="0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4569" y3="1.3502" z3="0.6097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.3057"
                                 y3="0.5226"
                                 z3="-0.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.0394"
                                 y3="-1.5691"
                                 z3="-0.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7995"
                                 y3="-0.2474"
                                 z3="0.0531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3857"
                                 y3="-0.3145"
                                 z3="-0.2241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3213"
                                 y3="1.9585"
                                 z3="-0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3214"
                                 y3="-1.5341"
                                 z3="0.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1412"
                                 y3="0.2250"
                                 z3="0.1725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8857"
                                 y3="-1.1201"
                                 z3="0.4486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4746"
                                 y3="-0.2666"
                                 z3="-0.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4548"
                                 y3="2.4144"
                                 z3="0.6430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.6154"
                                 y3="2.2888"
                                 z3="-0.7952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1296"
                                 y3="2.2479"
                                 z3="-1.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.8826"
                                 y3="-2.4410"
                                 z3="0.3105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.4951"
                                 y3="-1.1382"
                                 z3="1.4692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7200"
                                 y3="-2.0833"
                                 z3="-0.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.9590"
                                 y3="-0.9163"
                                 z3="0.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.7357"
                                 y3="-0.0594"
                                 z3="0.8914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.6466"
                                 y3="0.6146"
                                 z3="-0.7753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1005"
                                 y3="-1.0853"
                                 z3="-0.5150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.15149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/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">1.9377341 0.3633052 0.3164927</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.08775 -0.03257 -0.00541 0.01091 0.02587 0.05252 0.05691 0.08659 0.08760 0.11149 0.11612 0.13049 0.14353 0.14873 0.15628 0.16498 0.17268 0.17554 0.18294 0.19208 0.20108 0.21128 0.21988 0.22621 0.24307 0.25128 0.25130 0.26638 0.27301 0.28608 0.28871 0.29888 0.30871 0.32132 0.33329 0.33878 0.35864 0.37215 0.40191 0.41630 0.42838 0.43800 0.45260 0.47660 0.48004 0.51054 0.52618 0.54800 0.57269 0.57971 0.60223 0.61208 0.62638 0.64677 0.67189 0.68756 0.70912 0.73039 0.76711 0.77746 0.80948 0.81488 0.83397 0.85523 0.87077 0.88823 0.90628 0.91206 0.93027 0.97197 0.98384 1.03180 1.04424 1.05260 1.07203 1.07626 1.08613 1.10423 1.11112 1.16574 1.22001 1.23660 1.26179 1.39240 1.48492 1.49418 1.65937 1.72185 5.05345 5.10485 5.15564 7.46456 22.33553 22.44985 22.50340 22.54086 22.54991 22.58461 22.67348 31.46026 31.53153 41.49056 41.49384 41.54658 191.74043</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0717 -2.0717 -1.3981</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.7995 -90.0960 -83.3693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1758 -0.1194 -5.5971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9554 -8.3411 -1.6143 6.1758 -0.1194 -5.5971</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">127.4711 -8.1671 10.7014 35.1000 -64.2452 -8.3229 23.2371 -0.0892 -2.9932 -0.8851</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2952.0062 -687.9475 -158.0847 128.4737 -32.7440 -3.4772 -0.5400 -18.5287 8.3755 -779.9052 -609.6982 -139.8321 -32.4516 -4.5720 -0.2059</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.211176"
                                 y3="0.098569"
                                 z3="-0.680854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.112939"
                                 y3="-0.772325"
                                 z3="-0.019983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.465224"
                                 y3="1.624146"
                                 z3="-0.031191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.501125"
                                 y3="1.484022"
                                 z3="0.067736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.33805"
                                 y3="0.534774"
                                 z3="-0.25662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.99492"
                                 y3="-1.642873"
                                 z3="-0.45833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827637"
                                 y3="-0.267083"
                                 z3="-0.203111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.388464"
                                 y3="-0.349773"
                                 z3="-0.400658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.408869"
                                 y3="2.015648"
                                 z3="-0.179059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.387166"
                                 y3="-1.598836"
                                 z3="-0.328339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.180196"
                                 y3="0.271348"
                                 z3="-0.040376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.871912"
                                 y3="-1.117292"
                                 z3="0.661933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.525088"
                                 y3="-0.352726"
                                 z3="0.14149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.1255"
                                 y3="2.361468"
                                 z3="0.718076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.08344"
                                 y3="2.457095"
                                 z3="-1.060248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.47129"
                                 y3="2.305928"
                                 z3="-0.131433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.998251"
                                 y3="-2.496924"
                                 z3="-0.328283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.575632"
                                 y3="-0.684722"
                                 z3="1.627903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.410171"
                                 y3="-2.097603"
                                 z3="0.477428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.964355"
                                 y3="-1.13009"
                                 z3="0.538661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.661422"
                                 y3="0.169615"
                                 z3="1.103359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.821782"
                                 y3="0.319823"
                                 z3="-0.680744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.097618"
                                 y3="-1.290088"
                                 z3="0.114543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.15149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.417914 0.000000 1.677494 7.001101 0.000000 5.925389 2.339469 5.968813 0.000000 2.936852 3.697814 3.319151 3.011178 0.000000 2.827353 4.221907 4.118041 4.719803 2.283487 0.000000 4.083374 2.347639 4.694140 2.437271 1.415862 2.297748 0.000000 1.897840 4.537190 2.888908 4.325632 1.380775 1.352890 2.226425 0.000000 3.432188 4.494578 3.084873 2.968434 1.484594 3.715673 2.596226 2.569811 0.000000 3.994185 2.864968 5.031582 3.758950 2.254634 1.388884 1.408283 2.172154 3.704113 0.000000 5.432030 1.399885 5.805248 1.259071 2.541204 3.730990 1.464857 3.640183 3.124912 2.606812 0.000000 1.928203 7.026532 2.856798 6.909088 4.007648 3.131822 4.853547 2.808149 4.745023 4.399121 6.248966 0.000000 7.792925 1.481993 8.233038 2.734138 4.959462 5.700416 3.714462 5.938352 5.482325 4.346944 2.433323 8.447783 0.000000 4.267449 4.392059 3.741436 2.614660 2.121726 4.321344 2.872431 3.300679 1.099997 4.104565 3.027478 5.299455 5.201507 0.000000 4.069530 4.548535 3.787582 2.839792 2.125744 4.281927 2.951213 3.237293 1.101698 4.132616 3.195937 5.602406 5.391429 1.781390 0.000000 2.863826 5.522971 2.109656 4.061437 2.106392 3.990841 3.451171 2.670596 1.102391 4.328950 4.181047 4.255684 6.565018 1.809555 1.817342 0.000000 4.957839 2.746123 6.082277 4.273569 3.313915 2.172337 2.239859 3.211216 4.729225 1.086272 3.023775 5.157752 4.154136 5.045843 5.090673 5.404143 0.000000 2.465103 6.889135 2.845287 6.638113 3.939611 3.454055 4.787046 3.001825 4.537125 4.512899 6.068508 1.099090 8.242652 4.879082 5.521411 4.058018 5.294445 0.000000 2.490861 6.674933 3.756746 6.923821 4.111710 2.629802 4.666149 2.813049 5.133967 3.913796 6.093624 1.099207 8.131776 5.695805 5.942646 4.849851 4.499201 1.829536 0.000000 2.463829 8.104489 3.187152 7.923934 4.980656 4.124724 5.902726 3.778652 5.582404 5.441524 7.303692 1.099450 9.529510 6.174932 6.395673 4.945376 6.178389 1.820262 1.831753 0.000000 8.072562 2.132358 8.333381 2.732594 5.193998 6.141514 4.073755 6.255634 5.546197 4.842153 2.734038 8.641110 1.103005 5.052450 5.556230 6.610499 4.751721 8.297837 8.407299 9.729527 0.000000 8.036004 2.132964 8.414133 2.702042 5.181694 6.142936 4.065192 6.252516 5.521524 4.844714 2.718528 8.913383 1.102913 5.308491 5.211894 6.621865 4.762108 8.766728 8.657387 9.967831 1.797582 0.000000 8.461505 2.055511 9.046339 3.799954 5.745813 6.129572 4.402293 6.574107 6.429269 4.741289 3.312617 8.987878 1.098710 6.198392 6.368947 7.492821 4.296202 8.825077 8.553726 10.072178 1.816247 1.816695 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7616037 0.3490234 0.3011049</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 26408 LenC2= 4757 LenP2D= 15818.</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= 158 RedAO= T EigKep= 1.54D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-1004.59345140862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.90206706888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.691384339745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.62435241602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.722285347146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.94345970818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319107292157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.98986508956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046405381380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.00935822963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019493140066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01280205792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003443828292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01357410354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000772045623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01381881353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244709991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01384608022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027266686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01384995469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003874469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391567955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065724864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391559750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391575399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391583913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391586713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391586824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391586833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391586836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.01391586833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1005.01391587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.002774359357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.219976248603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284999280775e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 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">8.15060216e-01 -8.15058521e-01 -5.50056828e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163887 -0.083591665 -0.100295509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023686043 -0.024997644 -0.008218265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021266879 0.129809403 0.074588373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004723985 0.022316516 0.005871311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014073440 0.025271673 -0.007236020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335607 -0.036424062 0.004782481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006856118 -0.017996856 -0.002770624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009723166 0.005960065 0.004996221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255885 0.013745520 -0.003603532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007245298 -0.039435517 0.001147377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020887977 0.010449076 0.003110914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012707052 -0.029662857 0.017327375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017698069 0.005259721 0.002955622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833759 0.008787221 0.001184293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005823118 0.002209478 0.001987731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006778799 0.002847107 0.000899978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691701 -0.002655258 0.000530822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571305 0.000105601 0.003685431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002868533 -0.004126287 -0.000669897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004579876 0.005764095 -0.002695892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165051 0.005434058 0.005383535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002285694 0.007534823 -0.000412264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041771 -0.006604209 -0.002549460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.129809403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026664126</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05955903518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956870367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009668483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956322203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005481632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956935608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006134051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956954366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956955651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956955940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956955945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956955948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05956955948</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">-1005.05956956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.001341612452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.165528639311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.258868195007e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-88.213226 -18.817591 -18.771901 -18.739955 -14.094839 -14.019599 -10.047573 -9.996660 -9.968339 -9.959071 -9.948318 -9.935565 -9.933978 -7.809357 -5.830100 -5.828364 -5.821544 -1.018879 -0.970745 -0.940957 -0.892133 -0.842862 -0.741429 -0.712241 -0.669737 -0.663770 -0.616356 -0.587574 -0.548729 -0.510616 -0.488005 -0.452075 -0.448306 -0.427434 -0.426467 -0.411253 -0.408070 -0.404653 -0.393794 -0.385040 -0.373635 -0.370478 -0.361977 -0.359978 -0.326639 -0.318460 -0.267655 -0.266347 -0.257089 -0.238361 -0.236146 -0.215384 -0.195665 -0.093496 -0.051274 -0.039314 -0.033609 -0.006267 0.033528 0.034680 0.072374 0.084371 0.104146 0.106034 0.128973 0.134493 0.145719 0.148687 0.164144 0.164904 0.170649 0.173008 0.177524 0.189159 0.205652 0.219418 0.227113 0.239323 0.243607 0.245571 0.254139 0.262495 0.268645 0.281225 0.286683 0.289402 0.302393 0.325409 0.333506 0.345750 0.376006 0.392996 0.396106 0.419682 0.440760 0.448161 0.457258 0.475895 0.490437 0.498964 0.514335 0.559826 0.571674 0.582534 0.609921 0.618590 0.632517 0.682732 0.695208 0.708147 0.728141 0.756748 0.774662 0.813313 0.817293 0.831924 0.835511 0.871642 0.889394 0.898452 0.914591 0.923301 0.935895 0.981862 1.024587 1.034170 1.051267 1.074266 1.078502 1.090342 1.094361 1.112653 1.167596 1.215701 1.226214 1.290326 1.399461 1.446892 1.470018 1.661538 1.716350 5.050989 5.088820 5.100555 7.436135 22.326299 22.431973 22.498990 22.529160 22.543833 22.573402 22.642150 31.455944 31.512945 41.426369 41.493213 41.541202 191.692910</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">121.096619 29.116138 29.117116 29.121350 22.045625 22.047078 15.956427 15.954177 15.954220 15.958478 15.954389 15.954799 15.956490 18.399868 17.463575 17.466279 17.476110 2.467397 1.835910 2.803383 2.584973 2.064555 1.932329 1.937796 1.652182 1.667565 1.880468 1.800611 1.840521 1.736915 1.666731 1.678717 1.183339 1.269972 1.812433 1.737858 1.319682 1.314945 1.456409 1.609363 1.531156 1.366563 1.484194 1.389868 2.024408 2.166520 2.220274 1.741936 2.065520 2.322531 1.537101 2.219118 2.308826 2.068605 2.137736 2.381637 2.824931 2.286324 2.031403 2.106999 1.752054 1.194530 1.317677 1.338094 1.381943 1.392787 1.750477 1.454323 1.111494 1.802280 1.148594 1.531054 1.227815 1.771727 1.330995 1.385302 1.360245 1.726999 1.538194 1.418785 1.685529 2.327405 1.547800 1.517919 1.903263 1.649987 1.977354 1.642378 1.614632 1.516445 1.542198 2.344197 2.557654 2.073992 2.384365 1.731561 2.155942 2.495070 3.025050 2.364070 2.952102 2.466349 2.420475 2.822342 2.231372 2.280908 2.331727 2.565376 2.460152 2.624946 2.644139 2.518178 2.731854 2.682112 2.735398 2.887433 2.740803 2.882793 2.775283 2.962331 2.982127 2.781303 2.839466 2.736783 2.749500 2.502712 2.643621 2.673337 2.958767 2.627565 2.669645 2.647247 2.767715 3.134165 2.814804 3.187553 3.934783 4.524267 4.132948 5.048649 5.410840 13.842971 13.853920 13.863359 29.786431 57.409061 57.403625 57.392499 57.395134 57.392748 57.398014 57.388774 80.070244 80.070516 105.858044 105.848915 105.840650 495.376622</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.001341612452D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2253.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:29:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O N N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.841863 -0.246238 -0.695712 -0.248204 -0.126065 0.000571 0.287859 -0.189171 -0.608919 -0.413237 0.133324 -0.830641 -0.508174 0.276583 0.245855 0.242165 0.283165 0.287336 0.276291 0.268513 0.243537 0.240263 0.239038</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-14.01960 -10.04757 -9.99666 -9.96834 -9.95907 -9.94832 -9.93556 -9.93398 -7.80936 -5.83010 -5.82836 -5.82154 -1.01888 -0.97075 -0.94096 -0.89213 -0.84286 -0.74143 -0.71224 -0.66974 -0.66377 -0.61636 -0.58757 -0.54873 -0.51062 -0.48801 -0.45207 -0.44831 -0.42743 -0.42647 -0.41125 -0.40807 -0.40465 -0.39379 -0.38504 -0.37363 -0.37048 -0.36198 -0.35998 -0.32664 -0.31846 -0.26765 -0.26635 -0.25709 -0.23836 -0.23615 -0.21538 -0.19567</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09350 -0.05127 -0.03931 -0.03361 -0.00627 0.03353 0.03468 0.07237 0.08437 0.10415 0.10603 0.12897 0.13449 0.14572 0.14869 0.16414 0.16490 0.17065 0.17301 0.17752 0.18916 0.20565 0.21942 0.22711 0.23932 0.24361 0.24557 0.25414 0.26249 0.26864 0.28122 0.28668 0.28940 0.30239 0.32541 0.33351 0.34575 0.37601 0.39300 0.39611 0.41968 0.44076 0.44816 0.45726 0.47589 0.49044 0.49896 0.51434 0.55983 0.57167 0.58253 0.60992 0.61859 0.63252 0.68273 0.69521 0.70815 0.72814 0.75675 0.77466 0.81331 0.81729 0.83192 0.83551 0.87164 0.88939 0.89845 0.91459 0.92330 0.93589 0.98186 1.02459 1.03417 1.05127 1.07427 1.07850 1.09034 1.09436 1.11265 1.16760 1.21570 1.22621 1.29033 1.39946 1.44689 1.47002 1.66154 1.71635 5.05099 5.08882 5.10056 7.43614 22.32630 22.43197 22.49899 22.52916 22.54383 22.57340 22.64215 31.45594 31.51295 41.42637 41.49321 41.54120 191.69291</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">0.74120 1.22709 0.98110 1.00317 1.14103 0.79158 1.79256 1.79373 1.80340 0.21101 0.20974 0.20936 0.63153 0.65709 0.76984 0.42091 0.25805 0.65835 1.13241 0.85929 0.95173 0.89469 0.97979 1.16939 1.26407 0.17320 0.37654 0.47350 1.13286 0.85901 0.97279 1.03304 1.20350 0.84050 1.20945 0.52960 0.32392 0.52411 1.13254 0.85915 0.97470 0.86667 1.28826 1.05645 1.02897 0.42879 0.23097 0.38917 1.15927 0.83094 0.83475 0.72491 0.96706 0.99938 1.09491 0.06012 0.09520 0.38812 1.15982 0.83031 0.88777 0.75931 0.97786 1.05223 0.87851 0.03512 0.15144 0.30726 1.17429 0.81410 0.75738 0.32499 0.83996 0.87858 0.88854 -0.08144 -0.08064 0.24264 1.17438 0.81414 0.76572 0.47978 0.84347 0.84384 0.85905 -0.01588 0.14046 0.22675 1.17422 0.81435 0.73606 0.73271 1.01734 0.71242 0.96974 0.19751 0.06346 0.21357 1.17438 0.81412 0.76598 0.52420 0.85172 0.95072 0.79138 0.09345 0.17840 0.21542 1.17457 0.81386 0.79941 0.25306 0.87660 0.83311 0.75371 0.08163 0.07909 0.17419 1.17434 0.81425 0.73274 0.80330 0.93671 0.89052 0.85121 0.21417 0.17636 0.18518 1.17437 0.81432 0.75218 0.67175 0.68394 0.96794 0.97658 0.06857 0.18692 0.20095 0.50771 0.23377 0.50861 0.24364 0.49639 0.20579 0.51081 0.20459 0.50157 0.21235 0.49918 0.20899 0.50490 0.23400 0.50977 0.24693 0.50955 0.24634 0.51271 0.25153</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O N N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.699264 -0.274599 -0.628798 -0.255641 -0.154653 -0.039636 0.241596 -0.131705 -0.631392 -0.359771 0.160763 -0.778779 -0.497512 0.258514 0.247744 0.297814 0.284604 0.286076 0.291836 0.261100 0.243302 0.244115 0.235759</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">8.10979553e-01 -9.41132683e-01 1.55914462e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0613 -2.3921 0.3963</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.0157 -91.1694 -82.8570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2819 -0.9811 -2.4363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3317 -8.8220 -0.5096 6.2819 -0.9811 -2.4363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">142.6628 -7.8221 40.7899 38.1306 -71.9464 20.0773 26.4736 4.1493 13.7963 3.4198</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3123.3224 -747.1037 -177.2681 170.8642 -53.3637 5.7054 -0.5114 -55.0215 1.4496 -826.5814 -627.6031 -156.6904 -13.4074 -26.2109 9.2304</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1005.0595696</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.862E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.616E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9378593,-6.5589625,-0.3788968,4.6704642,-0.7294185,-1.8113201</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8109796 -0.9411327 0.1559145</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.21117556"
                        y3="0.09856873"
                        z3="-0.6808537">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023890 0.000016702 0.000034112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016931 0.000011996 -0.000009577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000664 -0.000021670 -0.000008393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014609 0.000019473 -0.000002794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021023 0.000041808 -0.000008126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024240 0.000029940 0.000005177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008717 -0.000017256 0.000030424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025676 -0.000048234 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005184 -0.000020047 -0.000019163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036402 0.000011016 -0.000030607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002144 -0.000032973 0.000010572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001187 0.000009939 -0.000028019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012871 0.000015828 0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006807 0.000000610 0.000008846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004475 -0.000001776 0.000006333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000402 -0.000001653 0.000007936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002081 -0.000001195 -0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000049 -0.000001581 0.000005764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003484 -0.000005137 -0.000002562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001444 -0.000011548 0.000007656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001531 0.000001651 -0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002056 0.000002652 -0.000002801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001471 0.000001455 -0.000003448</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1129385"
                        y3="-0.77232526"
                        z3="-0.01998326"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.46522373"
                        y3="1.62414573"
                        z3="-0.03119087"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.50112451"
                        y3="1.48402187"
                        z3="0.06773623"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33805031"
                        y3="0.53477437"
                        z3="-0.25661962"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.99491974"
                        y3="-1.64287298"
                        z3="-0.45832968"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82763682"
                        y3="-0.26708301"
                        z3="-0.20311126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.38846424"
                        y3="-0.34977262"
                        z3="-0.40065816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40886944"
                        y3="2.01564831"
                        z3="-0.1790592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38716597"
                        y3="-1.59883574"
                        z3="-0.32833906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18019597"
                        y3="0.2713484"
                        z3="-0.04037623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.87191221"
                        y3="-1.11729202"
                        z3="0.66193269"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.52508774"
                        y3="-0.352726"
                        z3="0.14148976"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.12550007"
                        y3="2.36146779"
                        z3="0.71807602"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.08343987"
                        y3="2.4570947"
                        z3="-1.06024842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.47128962"
                        y3="2.30592751"
                        z3="-0.13143337"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99825133"
                        y3="-2.49692395"
                        z3="-0.32828252"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.57563203"
                        y3="-0.68472242"
                        z3="1.62790338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.41017086"
                        y3="-2.09760291"
                        z3="0.47742826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.9643547"
                        y3="-1.13008991"
                        z3="0.53866064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.66142238"
                        y3="0.16961459"
                        z3="1.10335927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.82178161"
                        y3="0.31982265"
                        z3="-0.68074419"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.09761765"
                        y3="-1.29008782"
                        z3="0.11454331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.15149999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10N2O3S)]</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="-3.21118"
                        y3="0.09857"
                        z3="-0.68085"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.11294"
                        y3="-0.77233"
                        z3="-0.01998"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.46522"
                        y3="1.62415"
                        z3="-0.03119"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.50113"
                        y3="1.48402"
                        z3="0.06774"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33805"
                        y3="0.53477"
                        z3="-0.25662"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.99492"
                        y3="-1.64287"
                        z3="-0.45833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82764"
                        y3="-0.26708"
                        z3="-0.20311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.38846"
                        y3="-0.34977"
                        z3="-0.40066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40887"
                        y3="2.01565"
                        z3="-0.17906"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38717"
                        y3="-1.59884"
                        z3="-0.32834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1802"
                        y3="0.27135"
                        z3="-0.04038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.87191"
                        y3="-1.11729"
                        z3="0.66193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.52509"
                        y3="-0.35273"
                        z3="0.14149"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.1255"
                        y3="2.36147"
                        z3="0.71808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.08344"
                        y3="2.4571"
                        z3="-1.06025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.47129"
                        y3="2.30593"
                        z3="-0.13143"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99825"
                        y3="-2.49692"
                        z3="-0.32828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.57563"
                        y3="-0.68472"
                        z3="1.6279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.41017"
                        y3="-2.0976"
                        z3="0.47743"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.96436"
                        y3="-1.13009"
                        z3="0.53866"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.66142"
                        y3="0.16962"
                        z3="1.10336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.82178"
                        y3="0.31982"
                        z3="-0.68074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.09762"
                        y3="-1.29009"
                        z3="0.11454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 7 H 10 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.15149999999994</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/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/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-3405.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=000131773-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">000131773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000053 0.000017 0.021065 0.005601</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.212609e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">900.2592047932</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-3.211176"
                                 y3="0.098569"
                                 z3="-0.680854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.112939"
                                 y3="-0.772325"
                                 z3="-0.019983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.465224"
                                 y3="1.624146"
                                 z3="-0.031191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.501125"
                                 y3="1.484022"
                                 z3="0.067736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.33805"
                                 y3="0.534774"
                                 z3="-0.25662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.99492"
                                 y3="-1.642873"
                                 z3="-0.45833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827637"
                                 y3="-0.267083"
                                 z3="-0.203111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.388464"
                                 y3="-0.349773"
                                 z3="-0.400658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.408869"
                                 y3="2.015648"
                                 z3="-0.179059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.387166"
                                 y3="-1.598836"
                                 z3="-0.328339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.180196"
                                 y3="0.271348"
                                 z3="-0.040376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.871912"
                                 y3="-1.117292"
                                 z3="0.661933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.525088"
                                 y3="-0.352726"
                                 z3="0.14149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.1255"
                                 y3="2.361468"
                                 z3="0.718076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.08344"
                                 y3="2.457095"
                                 z3="-1.060248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.47129"
                                 y3="2.305928"
                                 z3="-0.131433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.998251"
                                 y3="-2.496924"
                                 z3="-0.328283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.575632"
                                 y3="-0.684722"
                                 z3="1.627903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.410171"
                                 y3="-2.097603"
                                 z3="0.477428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.964355"
                                 y3="-1.13009"
                                 z3="0.538661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.661422"
                                 y3="0.169615"
                                 z3="1.103359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.821782"
                                 y3="0.319823"
                                 z3="-0.680744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.097618"
                                 y3="-1.290088"
                                 z3="0.114543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.15149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.417915 0.000000 1.677494 7.001102 0.000000 5.925390 2.339468 5.968814 0.000000 2.936852 3.697814 3.319152 3.011178 0.000000 2.827354 4.221908 4.118041 4.719804 2.283487 0.000000 4.083375 2.347639 4.694141 2.437271 1.415862 2.297749 0.000000 1.897841 4.537190 2.888909 4.325633 1.380775 1.352890 2.226425 0.000000 3.432188 4.494578 3.084874 2.968434 1.484594 3.715673 2.596225 2.569811 0.000000 3.994185 2.864968 5.031582 3.758951 2.254634 1.388884 1.408284 2.172153 3.704113 0.000000 5.432031 1.399885 5.805249 1.259072 2.541204 3.730990 1.464857 3.640182 3.124912 2.606812 0.000000 1.928203 7.026532 2.856799 6.909089 4.007648 3.131822 4.853547 2.808149 4.745023 4.399121 6.248966 0.000000 7.792926 1.481992 8.233039 2.734138 4.959462 5.700417 3.714462 5.938353 5.482324 4.346945 2.433323 8.447783 0.000000 4.267449 4.392059 3.741436 2.614660 2.121726 4.321345 2.872431 3.300679 1.099997 4.104566 3.027479 5.299455 5.201507 0.000000 4.069531 4.548535 3.787582 2.839792 2.125745 4.281928 2.951213 3.237293 1.101698 4.132616 3.195937 5.602407 5.391429 1.781390 0.000000 2.863826 5.522972 2.109656 4.061438 2.106393 3.990842 3.451172 2.670597 1.102392 4.328951 4.181047 4.255685 6.565019 1.809555 1.817343 0.000000 4.957839 2.746124 6.082277 4.273569 3.313914 2.172337 2.239859 3.211215 4.729224 1.086272 3.023775 5.157751 4.154137 5.045843 5.090673 5.404144 0.000000 2.465103 6.889135 2.845286 6.638113 3.939611 3.454055 4.787046 3.001825 4.537124 4.512899 6.068507 1.099089 8.242652 4.879082 5.521411 4.058017 5.294445 0.000000 2.490861 6.674934 3.756746 6.923822 4.111710 2.629802 4.666150 2.813049 5.133968 3.913796 6.093624 1.099207 8.131776 5.695805 5.942646 4.849851 4.499201 1.829536 0.000000 2.463830 8.104490 3.187152 7.923935 4.980657 4.124724 5.902726 3.778652 5.582405 5.441524 7.303692 1.099451 9.529510 6.174932 6.395674 4.945377 6.178390 1.820262 1.831753 0.000000 8.072562 2.132357 8.333381 2.732593 5.193997 6.141514 4.073755 6.255634 5.546196 4.842153 2.734038 8.641110 1.103005 5.052450 5.556229 6.610499 4.751721 8.297837 8.407299 9.729527 0.000000 8.036004 2.132964 8.414134 2.702042 5.181694 6.142936 4.065192 6.252516 5.521523 4.844715 2.718529 8.913383 1.102914 5.308491 5.211894 6.621866 4.762109 8.766728 8.657388 9.967832 1.797582 0.000000 8.461506 2.055511 9.046340 3.799954 5.745813 6.129573 4.402293 6.574107 6.429268 4.741290 3.312617 8.987879 1.098710 6.198393 6.368948 7.492822 4.296203 8.825077 8.553727 10.072178 1.816248 1.816695 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10N2O3S</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="-2.963259"
                                 y3="0.018241"
                                 z3="-0.461613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.388338"
                                 y3="-0.75682"
                                 z3="0.034509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.225468"
                                 y3="1.532739"
                                 z3="0.210346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.742979"
                                 y3="1.488296"
                                 z3="0.161312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.087848"
                                 y3="0.496556"
                                 z3="-0.103386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.714696"
                                 y3="-1.689259"
                                 z3="-0.312162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.091443"
                                 y3="-0.286816"
                                 z3="-0.08707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.127263"
                                 y3="-0.403366"
                                 z3="-0.23104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.180332"
                                 y3="1.975212"
                                 z3="-0.008298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.669302"
                                 y3="-1.624173"
                                 z3="-0.215667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.438853"
                                 y3="0.271758"
                                 z3="0.048163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.571141"
                                 y3="-1.221912"
                                 z3="0.883922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.797175"
                                 y3="-0.316078"
                                 z3="0.165749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.370461"
                                 y3="2.3204"
                                 z3="0.879095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.282951"
                                 y3="2.433618"
                                 z3="-0.896538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.245745"
                                 y3="2.247734"
                                 z3="0.068486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.294444"
                                 y3="-2.512195"
                                 z3="-0.240201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.258016"
                                 y3="-0.794556"
                                 z3="1.846895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.098528"
                                 y3="-2.192663"
                                 z3="0.67768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.665954"
                                 y3="-1.251141"
                                 z3="0.787369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.948891"
                                 y3="0.198483"
                                 z3="1.129506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.062699"
                                 y3="0.369611"
                                 z3="-0.656289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.383738"
                                 y3="-1.243713"
                                 z3="0.114748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 10 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.15149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7616035 0.3490234 0.3011048</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= 5253 NPrTT= 26408 LenC2= 4757 LenP2D= 15818.</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= 158 RedAO= T EigKep= 1.54D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-1004.60956856909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.33013927056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.279429298534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.37438524853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.044245977972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.59941334591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225028097383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.04839447602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448981130109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.04260782335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005786652671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05900505270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016397229349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05950271603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497663332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05953769778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034981746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05954823978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010542004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05957960169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031361906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05954059695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039004734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05957979165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039194695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958233739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002545748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958239311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958240426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958240502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958240512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.05958240513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1005.05958241</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">1.001341563843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.165528437650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.258868086609e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   939524096 MDV=   860532812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532812 LenY=   860507407</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523704 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=80912384.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.27D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 2.18D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 1.37D+00 2.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 8.24D-04 3.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 1.40D-07 4.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 1.84D-11 5.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 2.75D-15 6.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 341 with 72 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 125.43 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">183.121 3.416 125.244 -3.974 -0.166 67.933</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">290.963 7.660 308.780 -3.517 10.128 111.899</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">PT874S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:33:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-88.21322 -18.81759 -18.77191 -18.73996 -14.09484 -14.01960 -10.04758 -9.99666 -9.96834 -9.95907 -9.94832 -9.93556 -9.93398 -7.80935 -5.83010 -5.82836 -5.82154 -1.01888 -0.97075 -0.94096 -0.89213 -0.84286 -0.74143 -0.71224 -0.66974 -0.66377 -0.61636 -0.58757 -0.54873 -0.51062 -0.48801 -0.45208 -0.44831 -0.42743 -0.42647 -0.41125 -0.40807 -0.40465 -0.39379 -0.38504 -0.37364 -0.37048 -0.36198 -0.35998 -0.32664 -0.31846 -0.26766 -0.26635 -0.25709 -0.23836 -0.23615 -0.21538 -0.19567</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09350 -0.05127 -0.03932 -0.03361 -0.00627 0.03352 0.03468 0.07237 0.08437 0.10414 0.10603 0.12897 0.13449 0.14572 0.14868 0.16414 0.16490 0.17064 0.17300 0.17754 0.18915 0.20565 0.21942 0.22711 0.23932 0.24361 0.24557 0.25414 0.26248 0.26865 0.28123 0.28668 0.28939 0.30239 0.32541 0.33351 0.34574 0.37600 0.39299 0.39610 0.41966 0.44075 0.44816 0.45725 0.47590 0.49043 0.49896 0.51433 0.55983 0.57167 0.58252 0.60992 0.61859 0.63251 0.68273 0.69520 0.70815 0.72814 0.75674 0.77466 0.81330 0.81728 0.83192 0.83551 0.87165 0.88940 0.89845 0.91459 0.92330 0.93588 0.98185 1.02459 1.03417 1.05126 1.07427 1.07851 1.09034 1.09436 1.11265 1.16760 1.21570 1.22621 1.29032 1.39947 1.44689 1.47001 1.66153 1.71635 5.05099 5.08883 5.10056 7.43614 22.32630 22.43197 22.49899 22.52916 22.54383 22.57340 22.64215 31.45594 31.51294 41.42637 41.49321 41.54120 191.69291</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O N N C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.699303 -0.274585 -0.628802 -0.255623 -0.154628 -0.039639 0.241568 -0.131751 -0.631419 -0.359755 0.160749 -0.778791 -0.497506 0.258515 0.247748 0.297828 0.284601 0.286079 0.291838 0.261099 0.243299 0.244116 0.235756</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.699303 -0.274585 -0.628802 -0.255623 -0.154628 -0.039639 0.241568 -0.131751 0.172672 -0.075154 0.160749 0.060226 0.225665</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">8.29490431e-01 -9.29444217e-01 1.25861186e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83120988e+02 3.41611304e+00 1.25244053e+02 -3.97415648e+00 -1.65612521e-01 6.79328482e+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">-1.5444 -0.0011 0.0002 0.0021 3.7968 7.9835 31.1536 49.8638 62.3743</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">31.1048 49.8602 62.3734 92.4255 108.6981 130.0937 152.9172 157.2255 182.5650 194.3289 239.0935 247.4937 270.0014 294.7067 297.7187 342.2983 368.7532 452.2024 530.7073 551.9070 612.1460 669.6382 670.5211 726.4176 746.2892 779.9610 867.2378 889.2373 927.1580 961.3607 973.1665 1074.6751 1104.4373 1113.4433 1132.8694 1146.0593 1155.7380 1211.6003 1271.1463 1292.6161 1316.6011 1334.2423 1381.5993 1418.8908 1421.4836 1429.1430 1452.2889 1463.4748 1468.5793 1473.5270 1485.1447 1502.2236 1630.6990 2999.4845 3005.0857 3020.8783 3106.5581 3107.4229 3124.3700 3151.4540 3169.0549 3174.1139 3251.3948</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.4490 4.8771 3.0888 1.2350 4.5999 2.9839 1.1690 1.1147 4.2188 4.3072 4.7969 5.3756 5.4669 5.1869 3.8126 5.4423 6.8809 8.8962 5.2500 7.1622 5.2859 8.2830 5.7854 6.2198 6.1976 14.1920 1.4582 7.1035 5.9280 1.2436 1.2779 4.8073 2.1453 1.2603 1.3120 1.5261 1.9274 4.1112 3.8232 1.3351 3.6239 5.0605 3.4025 1.0594 1.2594 1.0560 1.0498 1.0593 1.4454 1.4849 1.1629 1.7411 10.1452 1.0353 1.0297 1.0246 1.1046 1.1044 1.1013 1.1046 1.1070 1.1075 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0025 0.0071 0.0071 0.0062 0.0320 0.0298 0.0161 0.0162 0.0828 0.0958 0.1616 0.1940 0.2348 0.2654 0.1991 0.3757 0.5513 1.0718 0.8712 1.2854 1.1670 2.1884 1.5325 1.9337 2.0337 5.0868 0.6462 3.3095 3.0024 0.6772 0.7130 3.2712 1.5417 0.9206 0.9921 1.1810 1.5168 3.5558 3.6397 1.3143 3.7011 5.3078 3.8266 1.2566 1.4993 1.2707 1.3046 1.3368 1.8367 1.8996 1.5112 2.3149 15.8949 5.4879 5.4785 5.5091 6.2807 6.2829 6.3341 6.4639 6.5503 6.5742 6.8470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">7.0895 1.8376 1.9473 1.2634 0.9026 4.0611 0.1707 0.8676 8.2799 2.3926 1.6087 1.2336 11.9383 7.6784 26.4421 8.3809 15.4678 7.5816 7.3816 13.8194 0.2640 2.5614 1.6204 17.0863 9.5412 48.3790 20.0027 11.3370 12.9004 21.2249 18.0264 249.2585 0.1953 0.0533 0.9169 111.2517 58.0919 108.1441 21.2086 24.5266 70.5468 84.2133 7.1339 22.8665 16.9157 14.1866 14.6718 25.1455 48.6874 47.6245 26.1919 29.4554 283.2151 36.7022 39.1382 5.3421 24.3942 6.9950 8.7532 14.6114 5.1895 0.9238 1.1468</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                        inline="InChI=1S/C7H10N2O3S/c1-9-5(6(10)12-2)4-8-7(9)13(3)11/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,12,10,7,11,8,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1,11.1,13.3/rA:23S3OO1O1NN2C3C3CC3C3CCHHHHHHHHHH/rB:;s1;;;;s5;s1s5s6;s5;s6s7;s2s4s7;s1;s2;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
