<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262748</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.57589"
                        y3="-1.15787"
                        z3="0.32833"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.41491"
                        y3="-1.22673"
                        z3="-1.51692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.03992"
                        y3="1.19267"
                        z3="-2.41592"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.07597"
                        y3="0.57713"
                        z3="-1.72389"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.63303"
                        y3="-0.32324"
                        z3="2.42907"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.82653"
                        y3="0.8205"
                        z3="0.60028"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.29083"
                        y3="0.6802"
                        z3="-1.60657"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.19483"
                        y3="0.14403"
                        z3="1.39202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09462"
                        y3="-0.68409"
                        z3="0.48355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.74724"
                        y3="-0.01403"
                        z3="-0.9271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86936"
                        y3="0.09927"
                        z3="-0.38476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50716"
                        y3="0.20022"
                        z3="-1.72657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.77787"
                        y3="-0.13303"
                        z3="1.07123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22253"
                        y3="0.37067"
                        z3="-0.10268"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.68098"
                        y3="-1.18291"
                        z3="1.66846"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.00569"
                        y3="-0.90941"
                        z3="1.96693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88692"
                        y3="0.5887"
                        z3="0.33325"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.78253"
                        y3="-0.81848"
                        z3="-1.43093"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.04955"
                        y3="0.3844"
                        z3="1.0810"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.94198"
                        y3="-1.01834"
                        z3="-0.6778"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.0783"
                        y3="-0.41828"
                        z3="0.57831"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.71026"
                        y3="0.27468"
                        z3="-2.81912"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9929"
                        y3="1.15475"
                        z3="-1.47278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82611"
                        y3="0.97405"
                        z3="-0.80278"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0892"
                        y3="-1.79678"
                        z3="2.35763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4725"
                        y3="-1.28931"
                        z3="2.88592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09066"
                        y3="1.21473"
                        z3="0.73265"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.68408"
                        y3="-1.29154"
                        z3="-2.40628"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.15357"
                        y3="0.85297"
                        z3="2.05867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.74202"
                        y3="-1.64413"
                        z3="-1.07107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.98289"
                        y3="-0.5756"
                        z3="1.16256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C13H10N2O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2800999999998</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/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/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-20741.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=000262748.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262748</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 32 16 16 16 16 14 14 12 12 12 12 12 12 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="31">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 0 0 2 2 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 6 7 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 9 12 7 7 8 8 11 13 11 15 12 17 18 14 22 23 14 16 24 16 25 26 19 27 20 28 21 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.0282 1.7433 1.8092 1.2161 1.2249 1.2189 1.218 1.4714 1.479 1.4028 1.413 1.4909 1.404 1.4046 1.4086 1.1138 1.1136 1.3929 1.4147 1.1039 1.3852 1.0964 1.0985 1.3974 1.0888 1.3969 1.0885 1.3983 1.0891 1.3987 1.0892 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">2 1 3 3 4 5 5 6 1 1 11 12 12 17 7 7 9 2 2 2 10 10 22 8 8 14 11 11 13 9 9 16 13 13 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 12 4 11 11 6 13 13 11 15 15 17 18 18 9 14 14 10 22 23 22 23 23 14 16 16 13 24 24 16 25 25 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">119.1194 109.1715 125.6397 118.4787 115.8675 125.4148 117.2026 117.3826 128.7461 112.1086 119.1439 120.1591 120.201 119.6399 121.152 117.899 120.9424 109.0666 106.0513 111.7697 112.5777 112.6488 104.5064 119.8037 119.2366 120.9598 118.8217 120.2363 120.9419 120.5199 120.0523 119.4269 119.5998 119.1772 121.222 120.0242 120.2234 119.7523 120.0214 120.2433 119.7349 120.2438 119.7962 119.9601 120.2431 119.8138 119.9431 119.8274 120.0992 120.0734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 2 2 1 1 1 3 3 4 4 5 5 6 6 1 1 15 15 1 1 11 11 17 17 17 18 18 18 12 12 18 18 12 12 17 17 7 7 9 9 8 8 16 16 8 8 14 14 9 9 25 25 10 10 27 27 10 10 28 28 17 17 29 29 18 18 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 9 9 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">12 11 15 10 22 23 9 14 9 14 14 16 14 16 7 14 7 14 16 25 16 25 2 22 23 2 22 23 19 27 19 27 20 28 20 28 13 24 13 24 11 24 11 24 15 26 15 26 13 26 13 26 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-105.0788 24.4417 -156.0074 -73.993 164.5308 51.2294 -170.0074 10.9171 8.7045 -170.371 -179.775 0.2225 0.3049 -179.6976 1.6819 -179.2707 -177.8418 1.2056 -179.9614 0.409 -0.3624 -179.992 99.1895 -143.3883 -25.5196 -80.8786 36.5436 154.4123 -179.9059 -0.0214 0.1618 -179.9537 179.9025 0.1479 -0.1652 -179.9199 177.9131 -1.9752 -1.1644 178.9472 -179.716 0.1715 0.2865 -179.8259 -179.461 0.1962 0.5364 -179.8063 -0.4956 179.8543 179.1363 -0.5138 -0.0785 179.9403 -179.9635 0.0553 0.0852 -179.9007 179.8411 -0.1448 -0.0024 -179.9842 179.9788 -0.0031 -0.001 179.9808 179.9849 -0.0333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 11935 NPrTT= 60500 LenC2= 9649 LenP2D= 29849.</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= 246 RedAO= T EigKep= 4.68D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 18 out of a maximum of 160</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="87">0.00460 0.00620 0.00646 0.00912 0.01459 0.01571 0.01629 0.01877 0.01998 0.02020 0.02038 0.02075 0.02086 0.02090 0.02104 0.02105 0.02111 0.02115 0.02117 0.02119 0.02138 0.02611 0.04062 0.05394 0.06441 0.06712 0.10004 0.10288 0.11583 0.13715 0.15399 0.15407 0.15971 0.15990 0.16000 0.16000 0.16001 0.16004 0.16059 0.18834 0.21114 0.22004 0.22030 0.22593 0.23339 0.23497 0.24014 0.24878 0.24987 0.25008 0.25196 0.25471 0.25632 0.25911 0.27747 0.29628 0.31664 0.32219 0.33261 0.33537 0.33763 0.34086 0.34229 0.34775 0.34910 0.34942 0.34994 0.35021 0.35375 0.36475 0.39410 0.40757 0.41520 0.41687 0.43153 0.43992 0.45179 0.45708 0.45895 0.45919 0.46601 0.47814 0.73990 0.82504 0.95226 0.95960 0.96355</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.63821480D-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">0.00050195 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">4.31621 3.45531 3.64978 2.43191 2.43636 2.43981 2.43841 2.81050 2.80112 2.68950 2.68758 2.84251 2.68290 2.68312 2.65872 2.09056 2.07648 2.65768 2.66795 2.06597 2.65536 2.06807 2.06515 2.67034 2.07109 2.66663 2.07298 2.67159 2.07044 2.67513 2.07053 2.07064 1.80191 1.78680 2.17210 2.05195 2.05740 2.17381 2.05208 2.05729 2.23389 2.00103 2.04826 2.08827 2.11644 2.07847 2.14278 2.01050 2.12940 1.98881 1.74424 1.85963 1.96708 1.97016 1.91871 2.07498 2.08449 2.12372 2.06702 2.10997 2.10601 2.12619 2.06681 2.08974 2.07029 2.08831 2.12413 2.10142 2.08269 2.09907 2.10317 2.08694 2.09307 2.09685 2.09125 2.09509 2.09589 2.09305 2.09425 2.09057 2.09697 2.09563 -2.01498 0.86334 -2.28275 -0.98856 -3.09062 1.19586 -2.51603 0.65931 0.68591 -2.42193 -3.13443 0.00375 0.00940 -3.13560 0.07565 -3.10196 -3.06134 0.04424 -3.13612 0.03758 0.00148 -3.10800 1.72819 -2.58296 -0.39621 -1.41157 0.56046 2.74721 -3.13931 0.00005 0.00050 3.13985 3.14036 0.00382 0.00059 -3.13596 3.05350 -0.06708 -0.05463 3.10798 -3.12560 -0.00497 0.01949 3.14011 -3.11398 -0.00446 0.02410 3.13362 -0.03465 3.13970 3.07442 -0.03441 -0.00117 -3.13972 -3.14051 0.00413 -0.00100 3.13765 3.13553 -0.00900 0.00076 -3.13851 3.13930 0.00003 0.00032 3.13959 -3.13833 0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00000 0.00003 0.00010 -0.00002 0.00006 0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00006 -0.00001 0.00009 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00009 -0.00014 -0.00013 -0.00013 0.00012 0.00008 0.00006 0.00002 -0.00006 -0.00004 0.00002 0.00004 0.00003 0.00008 0.00002 0.00007 -0.00003 0.00000 -0.00002 0.00001 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00007 -0.00004 0.00005 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00011 0.00017 0.00035 -0.00001 0.00012 0.00005 0.00009 -0.00012 -0.00005 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 -0.00001 0.00007 -0.00002 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00008 -0.00005 -0.00003 -0.00009 0.00008 0.00002 0.00000 0.00003 -0.00011 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00027 -0.00001 -0.00017 -0.00027 -0.00023 0.00045 0.00040 0.00040 0.00035 -0.00009 -0.00016 -0.00004 -0.00011 0.00025 0.00030 -0.00002 0.00004 -0.00027 -0.00033 -0.00004 -0.00009 -0.00009 -0.00001 0.00004 -0.00022 -0.00014 -0.00009 -0.00009 -0.00001 0.00004 0.00012 0.00013 0.00004 0.00000 -0.00009 0.00006 -0.00001 0.00002 -0.00006 -0.00014 -0.00007 -0.00006 0.00001 0.00014 0.00017 0.00006 0.00009 0.00000 -0.00003 0.00005 0.00002 -0.00004 0.00003 -0.00012 -0.00005 -0.00003 -0.00001 0.00006 0.00008 0.00001 0.00000 -0.00006 -0.00008 0.00002 0.00004 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00005 0.00015 0.00044 -0.00003 0.00012 0.00005 0.00010 -0.00017 -0.00009 -0.00004 -0.00003 -0.00008 0.00004 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00007 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00010 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00004 -0.00003 -0.00006 0.00008 -0.00002 -0.00001 0.00004 -0.00014 0.00006 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00017 -0.00019 0.00008 -0.00032 -0.00041 -0.00036 0.00058 0.00048 0.00046 0.00036 -0.00015 -0.00021 -0.00002 -0.00007 0.00028 0.00038 0.00000 0.00010 -0.00030 -0.00033 -0.00006 -0.00009 -0.00014 -0.00006 0.00001 -0.00027 -0.00018 -0.00011 -0.00008 0.00002 0.00004 0.00014 0.00011 0.00002 -0.00002 -0.00010 0.00004 0.00000 -0.00006 -0.00010 -0.00009 -0.00005 -0.00003 0.00001 0.00013 0.00014 0.00007 0.00008 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00013 -0.00007 -0.00002 -0.00001 0.00006 0.00007 -0.00001 -0.00002 -0.00006 -0.00008 0.00003 0.00004 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">4.31616 3.45547 3.65023 2.43188 2.43648 2.43987 2.43850 2.81033 2.80103 2.68947 2.68756 2.84242 2.68294 2.68313 2.65870 2.09055 2.07654 2.65766 2.66802 2.06599 2.65537 2.06808 2.06512 2.67035 2.07108 2.66664 2.07299 2.67160 2.07044 2.67513 2.07053 2.07064 1.80208 1.78670 2.17210 2.05200 2.05736 2.17379 2.05208 2.05731 2.23387 2.00102 2.04829 2.08834 2.11640 2.07845 2.14272 2.01058 2.12938 1.98881 1.74428 1.85949 1.96714 1.97021 1.91870 2.07497 2.08451 2.12369 2.06705 2.10996 2.10598 2.12620 2.06678 2.08976 2.07026 2.08836 2.12411 2.10143 2.08269 2.09906 2.10318 2.08693 2.09306 2.09685 2.09125 2.09508 2.09589 2.09304 2.09425 2.09057 2.09698 2.09564 -2.01481 0.86314 -2.28267 -0.98888 -3.09102 1.19550 -2.51545 0.65980 0.68637 -2.42157 -3.13458 0.00354 0.00939 -3.13567 0.07593 -3.10158 -3.06134 0.04434 -3.13643 0.03725 0.00142 -3.10809 1.72805 -2.58302 -0.39620 -1.41184 0.56027 2.74710 -3.13939 0.00007 0.00054 3.13999 3.14047 0.00384 0.00057 -3.13606 3.05353 -0.06708 -0.05469 3.10788 -3.12569 -0.00502 0.01945 3.14012 -3.11385 -0.00432 0.02417 3.13371 -0.03467 3.13967 3.07442 -0.03443 -0.00120 -3.13969 -3.14063 0.00406 -0.00102 3.13764 3.13559 -0.00893 0.00075 -3.13853 3.13923 -0.00005 0.00035 3.13964 -3.13830 0.00098</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">0.000101 0.000014 0.001731 0.000502</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">-6.128469e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 6 7 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 9 12 7 7 8 8 11 13 11 15 12 17 18 14 22 23 14 16 24 16 25 26 19 27 20 28 21 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.284 1.8285 1.9314 1.2869 1.2893 1.2911 1.2904 1.4873 1.4823 1.4232 1.4222 1.5042 1.4197 1.4198 1.4069 1.1063 1.0988 1.4064 1.4118 1.0933 1.4052 1.0944 1.0928 1.4131 1.096 1.4111 1.097 1.4137 1.0956 1.4156 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">2 1 3 3 4 5 5 6 1 1 11 12 12 17 7 7 9 2 2 2 10 10 22 8 8 14 11 11 13 9 9 16 13 13 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 12 4 11 11 6 13 13 11 15 15 17 18 18 9 14 14 10 22 23 22 23 23 14 16 16 13 24 24 16 25 25 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">103.242 102.3762 124.4522 117.5681 117.8805 124.5502 117.5755 117.8742 127.9922 114.6505 117.3568 119.6492 121.263 119.0878 122.7721 115.1929 122.0057 113.9505 99.9373 106.5488 112.7055 112.8817 109.9343 118.8874 119.4322 121.6801 118.4313 120.8922 120.6655 121.822 118.4194 119.7332 118.6187 119.6514 121.7035 120.4026 119.3295 120.2678 120.5025 119.5727 119.9241 120.1405 119.8196 120.0397 120.0855 119.9228 119.9915 119.7811 120.1477 120.071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">9 2 2 1 1 1 3 3 4 4 5 5 6 6 1 1 15 15 1 1 11 11 17 17 17 18 18 18 12 12 18 18 12 12 17 17 7 7 9 9 8 8 16 16 8 8 14 14 9 9 25 25 10 10 27 27 10 10 28 28 17 17 29 29 18 18 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 9 9 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">12 11 15 10 22 23 9 14 9 14 14 16 14 16 7 14 7 14 16 25 16 25 2 22 23 2 22 23 19 27 19 27 20 28 20 28 13 24 13 24 11 24 11 24 15 26 15 26 13 26 13 26 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-115.4501 49.4655 -130.7921 -56.6406 -177.0794 68.5177 -144.1579 37.7759 39.2998 -138.7664 -179.5897 0.2149 0.5388 -179.6567 4.3346 -177.729 -175.4019 2.5345 -179.6866 2.1532 0.0849 -178.0753 99.018 -147.9929 -22.7011 -80.8771 32.1119 157.4038 -179.869 0.0028 0.0284 179.9002 179.9295 0.2186 0.0338 -179.6771 174.9524 -3.8434 -3.1301 178.0741 -179.0835 -0.2849 1.1165 179.9151 -178.4181 -0.2556 1.3809 179.5434 -1.9853 179.8917 176.1513 -1.9718 -0.0672 -179.8926 -179.9377 0.2369 -0.0574 179.7744 179.6525 -0.5158 0.0435 -179.8233 179.8685 0.0017 0.0185 179.8854 -179.8131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.575891"
                                 y3="-1.157874"
                                 z3="0.328328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.414908"
                                 y3="-1.226733"
                                 z3="-1.516917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.039923"
                                 y3="1.192665"
                                 z3="-2.415922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.07597"
                                 y3="0.577126"
                                 z3="-1.723886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.633034"
                                 y3="-0.323237"
                                 z3="2.429067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.826526"
                                 y3="0.820498"
                                 z3="0.600282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.290825"
                                 y3="0.680197"
                                 z3="-1.606567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.194829"
                                 y3="0.14403"
                                 z3="1.392024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.094616"
                                 y3="-0.684086"
                                 z3="0.483553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.747244"
                                 y3="-0.014032"
                                 z3="-0.927102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.869362"
                                 y3="0.099268"
                                 z3="-0.384757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.507155"
                                 y3="0.20022"
                                 z3="-1.726571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.777872"
                                 y3="-0.133027"
                                 z3="1.07123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.222525"
                                 y3="0.370669"
                                 z3="-0.102681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.68098"
                                 y3="-1.182905"
                                 z3="1.668462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.005689"
                                 y3="-0.909407"
                                 z3="1.96693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.886915"
                                 y3="0.588701"
                                 z3="0.333247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.782533"
                                 y3="-0.81848"
                                 z3="-1.430931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.04955"
                                 y3="0.384397"
                                 z3="1.080998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.941975"
                                 y3="-1.018341"
                                 z3="-0.677798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.078304"
                                 y3="-0.418278"
                                 z3="0.578308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.710261"
                                 y3="0.274675"
                                 z3="-2.819116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.992904"
                                 y3="1.154754"
                                 z3="-1.472775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.826108"
                                 y3="0.974051"
                                 z3="-0.802778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.0892"
                                 y3="-1.796783"
                                 z3="2.35763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.472495"
                                 y3="-1.289311"
                                 z3="2.88592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.090656"
                                 y3="1.214733"
                                 z3="0.732646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.684083"
                                 y3="-1.291536"
                                 z3="-2.406282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.153569"
                                 y3="0.852967"
                                 z3="2.058667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.742016"
                                 y3="-1.644126"
                                 z3="-1.071071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.982891"
                                 y3="-0.575596"
                                 z3="1.162561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">0.74110 1.22724 0.97889 1.00614 1.08827 0.91219 1.79336 1.80858 1.79408 0.21108 0.20896 0.21050 0.64387 0.83396 0.65364 0.40811 0.84782 0.52390 0.74114 1.22718 0.97961 1.00563 1.09461 0.88876 1.80154 1.79941 1.79393 0.21046 0.21101 0.21084 0.73879 0.70903 0.64931 0.67174 0.60460 0.50981 1.13259 0.85893 0.98191 0.90703 1.19841 1.04863 1.10578 0.32170 0.32153 0.29445 1.13261 0.85882 0.97952 0.90687 0.93738 1.11317 1.31296 0.12793 0.39065 0.43992 1.13260 0.85893 0.98257 0.90632 1.29824 1.08242 0.96926 0.39106 0.33837 0.21913 1.13260 0.85892 0.98314 0.90662 1.23522 1.00897 1.10496 0.35299 0.29264 0.29722 1.15943 0.83056 0.89482 0.56723 0.97434 1.00970 1.01635 0.08980 0.25571 0.18853 1.15948 0.83053 0.90092 0.55409 1.02694 0.98439 0.97680 0.19776 0.22088 0.11329 1.17435 0.81386 0.74561 0.70327 0.88911 0.82652 0.90195 -0.05561 0.19863 0.19308 1.17436 0.81400 0.75478 0.35261 0.87639 0.83298 0.89300 -0.10051 0.06192 -0.15069 1.17429 0.81388 0.75871 0.35124 0.91859 0.86135 0.82567 -0.32549 0.05935 0.00557 1.17425 0.81407 0.71404 0.87033 0.88037 0.87157 0.93963 0.12009 0.20019 0.28842 1.17434 0.81397 0.76700 0.35276 0.79437 0.87868 0.92242 -0.02365 0.07776 -0.15863 1.17435 0.81397 0.75506 0.59631 0.91487 0.80831 0.90041 0.16871 0.18534 0.16715 1.17434 0.81406 0.75440 0.53268 0.91572 0.83126 0.88383 0.02031 0.19105 0.06089 1.17439 0.81401 0.75863 0.55953 0.91488 0.79134 0.90887 0.11485 0.17431 0.16758 1.17437 0.81402 0.75373 0.53919 0.90861 0.82665 0.89069 0.14104 0.23760 0.09727 1.17437 0.81404 0.75389 0.53184 0.89482 0.82152 0.91050 0.04076 0.18973 0.22690 1.17439 0.81412 0.75728 0.50478 0.89200 0.81788 0.91045 0.00515 0.17202 0.17271 1.17439 0.81413 0.75708 0.50530 0.90658 0.82114 0.89260 0.11947 0.20116 0.02991 1.17439 0.81415 0.75643 0.51914 0.90971 0.81427 0.89588 0.14194 0.14701 0.06766 0.50022 0.19825 0.49801 0.18420 0.49281 0.17906 0.50904 0.22091 0.50314 0.20218 0.51889 0.24020 0.51932 0.24054 0.51902 0.24827 0.51894 0.24839 0.51894 0.24517</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0466 -1.2195 1.4701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3960</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.4998 -135.8548 -134.4606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3551 -1.2676 2.6880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.8947 5.7503 7.1444 -4.3551 -1.2676 2.6880</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-251.1170 107.0240 47.2505 25.1728 -20.2445 -34.4125 -31.4551 17.1299 21.4469 -9.9543</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11438.6701 -695.2772 -1611.0906 -157.1694 -1199.1586 -283.3448 66.8467 -695.1947 87.5938 -1880.8722 -2072.6965 -372.9350 119.5239 -210.8086 -107.1584</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.775447"
                                 y3="-1.160843"
                                 z3="0.693137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.169619"
                                 y3="-1.508902"
                                 z3="-1.529548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.555993"
                                 y3="1.456345"
                                 z3="-2.117185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.203455"
                                 y3="1.62406"
                                 z3="-0.677804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.863256"
                                 y3="-0.643832"
                                 z3="2.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.762148"
                                 y3="0.911203"
                                 z3="0.377414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.94834"
                                 y3="1.158526"
                                 z3="-1.02256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.223241"
                                 y3="0.034498"
                                 z3="1.155855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.991826"
                                 y3="-0.693794"
                                 z3="0.736992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.682713"
                                 y3="-0.148898"
                                 z3="-1.097976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.660654"
                                 y3="0.27975"
                                 z3="-0.057015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.441672"
                                 y3="-0.116929"
                                 z3="-1.947315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.767777"
                                 y3="-0.211272"
                                 z3="1.020209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.045083"
                                 y3="0.506252"
                                 z3="0.050271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.769016"
                                 y3="-1.402262"
                                 z3="1.694447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.142846"
                                 y3="-1.158286"
                                 z3="1.860359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.79417"
                                 y3="0.724365"
                                 z3="0.015855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.75008"
                                 y3="-1.039771"
                                 z3="-1.38615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.951725"
                                 y3="0.705778"
                                 z3="0.826115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.906514"
                                 y3="-1.05729"
                                 z3="-0.577688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.010197"
                                 y3="-0.183908"
                                 z3="0.531556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.644151"
                                 y3="-0.355534"
                                 z3="-3.008407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.89855"
                                 y3="0.835509"
                                 z3="-1.874539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.54565"
                                 y3="1.23688"
                                 z3="-0.590698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.279321"
                                 y3="-2.177265"
                                 z3="2.292134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.737843"
                                 y3="-1.702604"
                                 z3="2.597902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.971935"
                                 y3="1.412505"
                                 z3="0.242898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.670104"
                                 y3="-1.721698"
                                 z3="-2.241683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.028411"
                                 y3="1.385082"
                                 z3="1.682309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.726077"
                                 y3="-1.746071"
                                 z3="-0.810942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.909073"
                                 y3="-0.196395"
                                 z3="1.158059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.284041 0.000000 4.492571 4.070254 0.000000 3.156317 3.387387 2.279386 0.000000 6.795383 7.938106 6.349634 7.027242 0.000000 6.865363 7.585697 4.920563 6.100005 2.285072 0.000000 3.360734 3.443539 1.286911 1.289267 6.069393 5.019347 0.000000 6.134102 7.103670 5.116947 5.944580 1.291094 1.290350 4.927850 0.000000 1.828473 3.236271 3.617693 2.966949 5.045186 5.045917 2.555191 4.314015 0.000000 3.561504 2.889898 5.573117 3.927488 10.063402 9.618004 4.812660 9.188548 5.051271 0.000000 2.927904 3.657605 2.374790 2.380641 4.790501 4.172495 1.487251 3.771370 1.423223 5.460670 0.000000 3.292119 1.931382 4.299461 3.106818 9.231337 8.588601 3.738200 8.270639 4.396269 1.504189 4.534276 0.000000 4.652908 5.706399 4.185233 4.692800 2.374012 2.377110 3.741454 1.482287 2.831774 7.745993 2.416916 6.882758 0.000000 4.217693 4.931570 2.796056 3.511778 3.641224 2.766487 2.443923 2.487819 2.475390 6.856452 1.406932 5.872238 1.406381 0.000000 2.745031 4.363610 4.769229 4.321670 4.178937 4.799146 3.822731 3.779686 1.422207 6.252191 2.430746 5.713528 2.422417 2.823843 0.000000 4.088452 5.496522 5.017495 5.038000 2.775025 3.652760 4.300546 2.499420 2.470748 7.507255 2.818007 6.838834 1.411817 2.461029 1.405155 0.000000 3.622900 3.776775 5.806023 3.766145 9.963448 9.564980 4.874239 9.115329 5.043508 1.419729 5.473399 2.528056 7.685519 6.842817 6.187831 7.420833 0.000000 4.487293 3.613910 6.821404 5.316911 11.162341 10.836207 6.118553 10.348090 6.131632 1.419849 6.678715 2.548586 8.889931 8.075769 7.219424 8.535347 2.447766 0.000000 4.576380 4.975770 7.181696 5.064690 10.967223 10.725232 6.199464 10.202415 6.106762 2.458249 6.684682 3.830031 8.769742 8.036833 7.096914 8.370572 1.413082 2.825194 0.000000 5.287113 4.852646 8.023555 6.302742 12.066331 11.872020 7.217810 11.316741 7.031900 2.457879 7.702001 3.842564 9.841796 9.108792 8.012201 9.372577 2.826409 1.411120 2.447590 0.000000 5.327581 5.425399 8.182511 6.200770 11.978821 11.824176 7.255249 11.252892 7.023569 2.841439 7.707357 4.345534 9.790216 9.094287 7.959451 9.300179 2.449833 2.449080 1.413743 1.415616 0.000000 4.223979 2.385692 4.660299 3.912480 9.901183 9.150643 4.375152 8.910054 5.230942 2.184275 5.257912 1.106275 7.573862 6.516560 6.533645 7.605171 3.410995 2.744965 4.599440 4.128423 4.887848 0.000000 3.440892 2.479239 3.518264 2.219760 8.821898 7.985193 2.989145 7.781054 4.184869 2.180676 4.034872 1.098825 6.448456 5.315337 5.585366 6.583339 2.679425 3.447669 4.078264 4.618256 4.871770 1.805592 0.000000 5.105799 5.536652 2.517352 3.770050 3.984319 2.440526 2.634134 2.703790 3.465873 7.377462 2.180396 6.286591 2.177500 1.093264 3.917063 3.450616 7.382651 8.639156 8.631037 9.726602 9.725857 6.833354 5.607910 0.000000 2.794992 4.587949 5.720294 5.046705 4.839745 5.770661 4.714261 4.662352 2.168366 6.342626 3.420649 6.005306 3.416919 3.917286 1.094377 2.167366 6.272258 7.153835 7.020477 7.818341 7.759523 6.841643 6.044571 5.010325 0.000000 4.928633 6.415336 6.080417 6.109891 2.437212 3.982508 5.392137 2.702486 3.467174 8.434344 3.910630 7.833247 2.171194 3.442294 2.186942 1.092828 8.323963 9.399832 9.189566 10.174204 10.079708 8.600880 7.629788 4.341045 2.522523 0.000000 3.413121 3.863228 5.106275 2.925223 9.249327 8.749491 4.127281 8.360221 4.515753 2.177413 4.778490 2.723487 6.976001 6.087931 5.701449 6.827569 1.095973 3.439368 2.181553 3.922373 3.444255 3.715426 2.443075 6.573023 5.929503 7.763444 0.000000 4.908775 3.578521 6.991404 5.795754 11.424572 11.073559 6.430308 10.606873 6.479702 2.180987 6.989782 2.761855 9.171650 8.351103 7.553636 8.842306 3.441942 1.096976 3.922160 2.176931 3.442601 2.561006 3.788880 8.886931 7.493911 9.701315 4.345129 0.000000 5.054492 5.794950 7.602342 5.376564 11.085086 10.879497 6.564236 10.353627 6.438835 3.448765 6.999328 4.703342 8.964354 8.283549 7.346730 8.559782 2.176457 3.920819 1.095628 3.441487 2.179419 5.542315 4.769614 8.871473 7.269779 9.339128 2.510329 5.017786 0.000000 6.165609 5.607751 8.975212 7.343031 12.956998 12.822989 8.208419 12.240299 7.941625 3.448973 8.660809 4.722455 10.762421 10.064304 8.863508 10.240947 3.922082 2.175842 3.440908 1.095678 2.180628 4.839893 5.576811 10.698359 8.596593 11.005259 5.018044 2.504923 4.347700 0.000000 6.226369 6.472035 9.225839 7.186777 12.811160 12.743469 8.266187 12.134511 7.927730 3.937174 8.668526 5.441263 10.677751 10.040225 8.777873 10.122230 3.443116 3.441734 2.180668 2.181532 1.095737 5.964421 5.947000 10.696432 8.500575 10.848900 4.350533 4.347157 2.512528 2.512359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7011788 0.1142500 0.1084613</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= 225 225 225 226 226 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 11935 NPrTT= 60500 LenC2= 9675 LenP2D= 29853.</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= 246 RedAO= T EigKep= 5.31D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31.</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">-1705.79899475848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.90934821372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.889646544763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.17254343312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.736804780603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.80605520968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.633511776565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.31633382089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510278611210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.33559608443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019262263538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.35292167486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017325590430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36192992007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009008245205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36507474573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003144825660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36544305681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368311080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36556496737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121910567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36566319691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098229536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36568448418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021287274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36568671614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002231958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577270931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085993166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577518153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002472224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577239550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002786028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577539309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002997587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.36577578906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1706.36577579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.702143446874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.742671648207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.471949595509e+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">IVT=      203112 IEndB=      203112 NGot=   402653184 MDV=   402527475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527475 LenY=   402466518</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98548382e+00 -4.79800077e-01 5.78387173e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 16 8 8 8 8 7 7 6 6 6 6 6 6 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">-0.023667015 -0.014812829 0.080314973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017842905 -0.056426102 -0.074972357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064735804 0.040575486 -0.069370064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071109663 0.022480813 -0.010082731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034043713 -0.038253520 0.083975294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050194274 0.054853650 -0.064776046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032670101 -0.023584338 0.062240227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069230697 -0.013198314 -0.017006428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015539103 0.008262556 -0.010132211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066588 0.008355673 -0.004785859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016419946 0.000447407 0.007725746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013501173 0.034993351 -0.004583376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012602619 -0.005113360 0.001562775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005347469 0.008045660 -0.011576358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001629006 -0.004611531 0.006274707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013099129 0.000212682 0.009838699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887440 0.003340413 0.002084564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012784 -0.001937142 -0.003309063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162500 0.003901689 0.010453398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007236374 -0.007023267 -0.005026516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008275920 -0.001220202 0.006066104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002294339 -0.006916701 0.004097917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084511 -0.010321930 0.001540884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003865386 -0.003693523 0.003833939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656184 0.000121030 -0.002107404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236143 0.001399500 -0.002932441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041570 0.003051075 0.000718990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001222883 -0.001934048 -0.005156632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623439 0.002020170 0.004060365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480239 -0.002416396 -0.001610634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212626 -0.000597952 0.002639535</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083975294</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026760797</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">-1706.44018102016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019397289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012952727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019281994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001152946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019402208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001202141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019415463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019417731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019418020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019418084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44019418088</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">-1706.44019418088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1706.44019418</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">1.700105424636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.668873427026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.436490040007e+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">IVT=      203112 IEndB=      203112 NGot=   402653184 MDV=   402527475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527475 LenY=   402466518</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.145825 -88.128050 -18.829842 -18.829560 -18.818760 -18.818750 -14.239959 -14.230127 -10.014407 -10.005757 -10.004469 -9.976221 -9.971159 -9.968289 -9.948204 -9.930799 -9.917857 -9.917299 -9.916998 -9.916170 -9.915544 -7.744756 -7.726576 -5.768647 -5.764125 -5.752941 -5.752136 -5.745145 -5.734471 -1.139906 -1.128487 -0.984189 -0.973695 -0.862556 -0.796304 -0.791685 -0.772543 -0.745115 -0.716990 -0.684832 -0.683377 -0.676652 -0.641262 -0.601232 -0.591783 -0.557994 -0.552405 -0.535404 -0.519441 -0.506396 -0.493489 -0.488537 -0.483720 -0.473157 -0.465303 -0.457754 -0.446936 -0.438790 -0.430531 -0.421180 -0.397673 -0.389567 -0.384860 -0.381590 -0.379194 -0.371320 -0.368458 -0.331117 -0.321364 -0.313907 -0.308234 -0.303039 -0.298673 -0.293861 -0.284986 -0.282167 -0.274354 -0.262382 -0.256878 -0.250772 -0.235697 -0.230063 -0.222909 -0.167472 -0.157153 -0.129184 -0.092404 -0.069539 -0.064560 -0.048194 -0.029019 0.001772 0.031720 0.045086 0.056238 0.081388 0.086428 0.096407 0.104346 0.116641 0.121000 0.126562 0.126762 0.129564 0.134753 0.141662 0.146512 0.157989 0.172212 0.174818 0.186027 0.190398 0.205554 0.207548 0.224104 0.225853 0.228141 0.252885 0.258450 0.262628 0.271693 0.278879 0.281541 0.287104 0.290647 0.292516 0.296034 0.306760 0.321026 0.323342 0.336072 0.338491 0.340051 0.342092 0.345984 0.352725 0.356426 0.358543 0.362596 0.373893 0.382283 0.385925 0.389217 0.399748 0.407545 0.420721 0.426296 0.437490 0.442341 0.452837 0.458614 0.467171 0.473202 0.477982 0.486720 0.501393 0.516335 0.524983 0.539232 0.547970 0.552842 0.564415 0.578630 0.581829 0.590803 0.599292 0.610404 0.613066 0.619355 0.631025 0.645300 0.646212 0.659657 0.665527 0.678110 0.686747 0.700983 0.716532 0.719689 0.725762 0.751593 0.760491 0.790508 0.805100 0.823590 0.834903 0.859655 0.870404 0.897060 0.901136 0.907570 0.917205 0.932506 0.953339 0.971862 0.984611 0.997536 1.019370 1.029438 1.059588 1.085092 1.099296 1.150660 1.163189 1.175448 1.235107 1.248805 1.257364 1.317857 1.325288 1.354370 1.405603 1.475248 1.529388 1.566910 1.701714 1.729570 5.069165 5.110277 5.113237 5.142953 5.177531 5.219224 7.322262 7.391796 22.202374 22.287035 22.495264 22.514737 22.522057 22.542101 22.596374 22.605543 22.633504 22.646505 22.661554 22.720207 22.764471 31.297668 31.327961 41.429248 41.433707 41.512700 41.537304 191.542669 191.633400</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.096262 121.096457 29.116373 29.116640 29.115923 29.117572 22.047042 22.046784 15.954155 15.954207 15.955545 15.952883 15.954161 15.954582 15.955910 15.956058 15.955127 15.956032 15.956211 15.955920 15.955116 18.395565 18.395954 17.455101 17.462315 17.476966 17.453944 17.463751 17.477694 2.502260 2.496551 2.826109 2.816193 1.613010 1.843462 1.555063 1.856081 1.816932 1.879495 1.618047 2.041704 1.952732 2.031504 1.580202 2.121545 1.540723 2.228213 1.525349 2.326229 1.722877 1.871592 1.714461 2.019453 1.243046 2.046481 2.024014 2.002741 1.524552 1.263019 1.365217 1.251325 1.416571 1.226532 1.448375 1.364414 1.367051 1.586922 1.366628 1.338200 1.564872 1.448904 1.664880 1.559597 2.337112 2.432984 2.231728 2.383271 2.402013 2.581587 1.832545 1.182986 1.445524 1.899583 2.406470 2.574150 2.601090 1.636874 2.037805 1.691240 1.421601 2.294113 1.929592 3.048902 2.002920 3.343092 1.505773 1.377551 1.671894 1.714468 1.641177 1.280280 1.558303 1.469097 1.445762 2.438118 1.358564 1.318319 1.792346 1.382901 2.100955 2.162862 2.337952 1.228840 2.045434 1.695108 1.735659 1.607425 1.300819 1.464473 1.387122 1.237694 1.638247 1.367826 1.715609 1.593690 1.711969 1.531464 1.638863 1.566983 1.527324 1.629562 2.060498 1.816344 1.939585 2.044854 2.034442 2.343951 1.872374 1.693242 1.709607 1.762618 1.779684 1.862644 1.869591 1.841439 2.269546 2.199292 2.306777 2.012025 1.846040 1.928569 2.168704 2.305223 2.197246 1.961264 2.392702 2.603453 2.271356 2.610379 2.422672 3.062722 2.459972 2.531437 2.241620 2.438007 2.669861 2.142939 2.331082 2.945946 2.334594 2.431004 2.209800 2.447833 2.511384 2.623048 2.486825 2.500903 2.447578 2.460498 2.470696 2.468131 2.417032 2.421524 2.381082 2.543782 2.644246 2.675946 2.790466 2.972538 3.033103 2.779311 2.980132 2.868949 2.956840 2.948952 3.023774 2.964557 3.049108 3.059853 2.973537 3.147729 2.659065 2.707926 2.788349 2.682532 2.758637 2.830848 2.782072 3.160394 2.987507 3.886406 3.263345 2.931413 4.863247 4.924890 5.291232 5.365120 13.822188 13.865851 13.878152 13.835294 13.892077 13.831655 29.665332 29.739561 57.409250 57.408830 57.410494 57.411093 57.405994 57.406440 57.399809 57.397809 57.398286 57.385088 57.395319 57.384313 57.380775 80.067226 80.067151 105.851608 105.850628 105.839906 105.838390 495.118292 495.237984</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.700105424636D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7470.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 06:42:25 2018</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S O O O O N N C C C C C C 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="31">0.108314 0.152603 -0.170969 -0.199840 -0.178901 -0.173288 0.013524 0.034914 -0.390759 0.491155 0.556841 -0.872949 0.400994 -0.484482 -0.178559 -0.378396 -0.383162 -0.358376 -0.220795 -0.221775 -0.240579 0.301533 0.317797 0.328128 0.270047 0.294675 0.240903 0.240136 0.232714 0.232662 0.235889</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="78">-18.81875 -14.23996 -14.23013 -10.01441 -10.00576 -10.00447 -9.97622 -9.97116 -9.96829 -9.94820 -9.93080 -9.91786 -9.91730 -9.91700 -9.91617 -9.91554 -7.74476 -7.72658 -5.76865 -5.76413 -5.75294 -5.75214 -5.74515 -5.73447 -1.13991 -1.12849 -0.98419 -0.97370 -0.86256 -0.79630 -0.79169 -0.77254 -0.74512 -0.71699 -0.68483 -0.68338 -0.67665 -0.64126 -0.60123 -0.59178 -0.55799 -0.55240 -0.53540 -0.51944 -0.50640 -0.49349 -0.48854 -0.48372 -0.47316 -0.46530 -0.45775 -0.44694 -0.43879 -0.43053 -0.42118 -0.39767 -0.38957 -0.38486 -0.38159 -0.37919 -0.37132 -0.36846 -0.33112 -0.32136 -0.31391 -0.30823 -0.30304 -0.29867 -0.29386 -0.28499 -0.28217 -0.27435 -0.26238 -0.25688 -0.25077 -0.23570 -0.23006 -0.22291</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S O O O O N N C C C C C C 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="31">0.125098 0.049818 -0.168303 -0.194866 -0.197371 -0.193466 0.005638 0.022975 -0.406159 0.520862 0.574150 -0.882890 0.420663 -0.460947 -0.148673 -0.367815 -0.356590 -0.369604 -0.219371 -0.217696 -0.233817 0.290223 0.324617 0.327763 0.273204 0.299044 0.257169 0.234833 0.230484 0.229229 0.231799</array>
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                            dictRef="x:d"
                            size="3">-1.78374356e+00 -7.91847330e-01 5.59506935e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7829 -0.2533 2.7329</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4332 4.1505 9.2827 -1.7829 -0.2533 2.7329</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-264.9485 92.9647 13.2008 26.4450 -11.2224 -25.8325 -8.6975 13.3671 18.3605 -18.8428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11382.1950 -986.9181 -1337.7120 -67.5398 -1233.7455 -221.2308 79.3805 -702.8173 100.6454 -1866.0700 -1974.6795 -371.4795 150.1107 -220.6851 -74.3574</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">-1706.4401942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.332E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.42E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.9872631,3.0857789,6.9014842,-1.3255619,-0.1882867,2.0318591</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10N2O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7837436 -0.7918473 0.5595069</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.77544741"
                        y3="-1.16084282"
                        z3="0.69313677">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016795 -0.000014468 -0.000019824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000059072 -0.000082222 0.000029579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017686 -0.000021780 0.000009475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000053106 0.000023426 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008128 -0.000017105 0.000028841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021810 0.000034145 -0.000031781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000087930 -0.000024132 -0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000033596 -0.000041057 -0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001810 0.000017755 0.000013548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000037590 0.000001614 -0.000020578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011383 0.000022217 -0.000019235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000106355 0.000034555 -0.000021111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008001 0.000030354 -0.000022529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001116 -0.000030529 0.000022485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007061 0.000001145 -0.000005590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007550 -0.000025986 0.000029479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002693 0.000014721 0.000013961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004425 0.000000242 -0.000001571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000861 0.000010505 0.000001210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008500 0.000004292 -0.000000174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006561 0.000010697 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001843 0.000002438 0.000000480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018317 0.000013936 -0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002308 -0.000003650 -0.000006459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012811 0.000004600 0.000008755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015117 0.000003335 0.000000904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001871 0.000002056 -0.000007968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002299 0.000000284 -0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000671 0.000011137 -0.000005587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001916 0.000007154 0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000548 0.000010323 -0.000000318</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.16961884"
                        y3="-1.50890237"
                        z3="-1.52954829"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.55599275"
                        y3="1.456345"
                        z3="-2.11718504"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.20345487"
                        y3="1.62405972"
                        z3="-0.67780377"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.86325578"
                        y3="-0.64383177"
                        z3="2.04870012"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.76214774"
                        y3="0.91120345"
                        z3="0.37741385"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.94833991"
                        y3="1.15852596"
                        z3="-1.02256046"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.22324063"
                        y3="0.03449813"
                        z3="1.1558553"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.991826"
                        y3="-0.69379371"
                        z3="0.73699152"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.68271347"
                        y3="-0.14889808"
                        z3="-1.09797569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.66065392"
                        y3="0.27974964"
                        z3="-0.05701549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44167152"
                        y3="-0.1169294"
                        z3="-1.94731536"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76777748"
                        y3="-0.21127234"
                        z3="1.02020867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04508265"
                        y3="0.50625184"
                        z3="0.0502705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76901572"
                        y3="-1.40226195"
                        z3="1.69444675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1428462"
                        y3="-1.15828583"
                        z3="1.86035899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79417044"
                        y3="0.72436497"
                        z3="0.01585518"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.75007976"
                        y3="-1.03977094"
                        z3="-1.38615029"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.95172505"
                        y3="0.70577824"
                        z3="0.82611549"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90651446"
                        y3="-1.05729044"
                        z3="-0.57768771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.01019721"
                        y3="-0.18390759"
                        z3="0.53155558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64415091"
                        y3="-0.3555341"
                        z3="-3.00840688"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.89854999"
                        y3="0.83550947"
                        z3="-1.87453858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.54564969"
                        y3="1.23688011"
                        z3="-0.59069803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.27932132"
                        y3="-2.17726539"
                        z3="2.29213427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.73784265"
                        y3="-1.70260431"
                        z3="2.59790155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.97193496"
                        y3="1.41250543"
                        z3="0.24289761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.67010379"
                        y3="-1.72169786"
                        z3="-2.24168322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.02841076"
                        y3="1.38508197"
                        z3="1.68230882"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.72607707"
                        y3="-1.74607142"
                        z3="-0.81094189"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.90907292"
                        y3="-0.19639461"
                        z3="1.15805873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2800999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262748</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10N2O4S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.77545"
                        y3="-1.16084"
                        z3="0.69314"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.16962"
                        y3="-1.5089"
                        z3="-1.52955"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.55599"
                        y3="1.45635"
                        z3="-2.11719"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.20346"
                        y3="1.62406"
                        z3="-0.6778"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.86326"
                        y3="-0.64383"
                        z3="2.0487"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.76215"
                        y3="0.9112"
                        z3="0.37741"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.94834"
                        y3="1.15853"
                        z3="-1.02256"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.22324"
                        y3="0.0345"
                        z3="1.15586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99183"
                        y3="-0.69379"
                        z3="0.73699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.68271"
                        y3="-0.1489"
                        z3="-1.09798"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.66065"
                        y3="0.27975"
                        z3="-0.05702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44167"
                        y3="-0.11693"
                        z3="-1.94732"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76778"
                        y3="-0.21127"
                        z3="1.02021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04508"
                        y3="0.50625"
                        z3="0.05027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76902"
                        y3="-1.40226"
                        z3="1.69445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.14285"
                        y3="-1.15829"
                        z3="1.86036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79417"
                        y3="0.72437"
                        z3="0.01586"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.75008"
                        y3="-1.03977"
                        z3="-1.38615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.95173"
                        y3="0.70578"
                        z3="0.82612"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90651"
                        y3="-1.05729"
                        z3="-0.57769"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.0102"
                        y3="-0.18391"
                        z3="0.53156"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64415"
                        y3="-0.35553"
                        z3="-3.00841"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.89855"
                        y3="0.83551"
                        z3="-1.87454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.54565"
                        y3="1.23688"
                        z3="-0.5907"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.27932"
                        y3="-2.17727"
                        z3="2.29213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.73784"
                        y3="-1.7026"
                        z3="2.5979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.97194"
                        y3="1.41251"
                        z3="0.2429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6701"
                        y3="-1.7217"
                        z3="-2.24168"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.02841"
                        y3="1.38508"
                        z3="1.68231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.72608"
                        y3="-1.74607"
                        z3="-0.81094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.90907"
                        y3="-0.1964"
                        z3="1.15806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C13H10N2O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2800999999998</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/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/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-31896.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=000262748-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=3GB</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">000262748</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 32 16 16 16 16 14 14 12 12 12 12 12 12 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="31">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 0 0 2 2 0 0 0 0 0 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000344 0.000067 0.076691 0.030731</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">-1.473084e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1825.8377904089</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.775447"
                                 y3="-1.160843"
                                 z3="0.693137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.169619"
                                 y3="-1.508902"
                                 z3="-1.529548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.555993"
                                 y3="1.456345"
                                 z3="-2.117185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.203455"
                                 y3="1.62406"
                                 z3="-0.677804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.863256"
                                 y3="-0.643832"
                                 z3="2.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.762148"
                                 y3="0.911203"
                                 z3="0.377414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.94834"
                                 y3="1.158526"
                                 z3="-1.02256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.223241"
                                 y3="0.034498"
                                 z3="1.155855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.991826"
                                 y3="-0.693794"
                                 z3="0.736992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.682713"
                                 y3="-0.148898"
                                 z3="-1.097976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.660654"
                                 y3="0.27975"
                                 z3="-0.057015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.441672"
                                 y3="-0.116929"
                                 z3="-1.947315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.767777"
                                 y3="-0.211272"
                                 z3="1.020209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.045083"
                                 y3="0.506252"
                                 z3="0.050271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.769016"
                                 y3="-1.402262"
                                 z3="1.694447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.142846"
                                 y3="-1.158286"
                                 z3="1.860359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.79417"
                                 y3="0.724365"
                                 z3="0.015855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.75008"
                                 y3="-1.039771"
                                 z3="-1.38615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.951725"
                                 y3="0.705778"
                                 z3="0.826115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.906514"
                                 y3="-1.05729"
                                 z3="-0.577688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.010197"
                                 y3="-0.183908"
                                 z3="0.531556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.644151"
                                 y3="-0.355534"
                                 z3="-3.008407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.89855"
                                 y3="0.835509"
                                 z3="-1.874539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.54565"
                                 y3="1.23688"
                                 z3="-0.590698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.279321"
                                 y3="-2.177265"
                                 z3="2.292134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.737843"
                                 y3="-1.702604"
                                 z3="2.597902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.971935"
                                 y3="1.412505"
                                 z3="0.242898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.670104"
                                 y3="-1.721698"
                                 z3="-2.241683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.028411"
                                 y3="1.385082"
                                 z3="1.682309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.726077"
                                 y3="-1.746071"
                                 z3="-0.810942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.909073"
                                 y3="-0.196395"
                                 z3="1.158059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.284041 0.000000 4.492571 4.070254 0.000000 3.156317 3.387387 2.279387 0.000000 6.795383 7.938107 6.349634 7.027243 0.000000 6.865363 7.585697 4.920563 6.100006 2.285072 0.000000 3.360734 3.443539 1.286912 1.289267 6.069393 5.019347 0.000000 6.134102 7.103670 5.116947 5.944581 1.291094 1.290350 4.927850 0.000000 1.828473 3.236271 3.617694 2.966950 5.045186 5.045918 2.555192 4.314015 0.000000 3.561504 2.889897 5.573117 3.927488 10.063402 9.618003 4.812660 9.188547 5.051271 0.000000 2.927904 3.657605 2.374791 2.380641 4.790501 4.172495 1.487251 3.771370 1.423224 5.460669 0.000000 3.292119 1.931382 4.299462 3.106818 9.231337 8.588602 3.738200 8.270640 4.396270 1.504188 4.534277 0.000000 4.652907 5.706398 4.185233 4.692800 2.374012 2.377110 3.741454 1.482288 2.831774 7.745992 2.416916 6.882758 0.000000 4.217693 4.931570 2.796056 3.511778 3.641224 2.766487 2.443923 2.487818 2.475391 6.856452 1.406932 5.872238 1.406381 0.000000 2.745031 4.363610 4.769230 4.321671 4.178937 4.799146 3.822731 3.779687 1.422206 6.252191 2.430746 5.713528 2.422416 2.823843 0.000000 4.088451 5.496522 5.017495 5.038001 2.775025 3.652760 4.300546 2.499421 2.470748 7.507254 2.818007 6.838834 1.411817 2.461029 1.405155 0.000000 3.622901 3.776774 5.806023 3.766145 9.963448 9.564980 4.874239 9.115329 5.043508 1.419729 5.473399 2.528055 7.685518 6.842817 6.187831 7.420833 0.000000 4.487293 3.613910 6.821405 5.316912 11.162341 10.836208 6.118554 10.348090 6.131632 1.419849 6.678716 2.548586 8.889930 8.075770 7.219425 8.535347 2.447766 0.000000 4.576380 4.975769 7.181696 5.064690 10.967223 10.725232 6.199463 10.202415 6.106762 2.458249 6.684682 3.830030 8.769742 8.036833 7.096914 8.370572 1.413082 2.825194 0.000000 5.287113 4.852645 8.023554 6.302741 12.066331 11.872020 7.217810 11.316741 7.031899 2.457878 7.702000 3.842563 9.841795 9.108792 8.012201 9.372576 2.826408 1.411119 2.447589 0.000000 5.327581 5.425399 8.182511 6.200770 11.978821 11.824176 7.255249 11.252892 7.023568 2.841440 7.707357 4.345533 9.790215 9.094287 7.959451 9.300179 2.449833 2.449080 1.413743 1.415616 0.000000 4.223980 2.385692 4.660300 3.912480 9.901183 9.150643 4.375152 8.910054 5.230943 2.184275 5.257913 1.106276 7.573862 6.516561 6.533645 7.605171 3.410995 2.744965 4.599439 4.128422 4.887848 0.000000 3.440893 2.479238 3.518264 2.219760 8.821898 7.985194 2.989146 7.781055 4.184870 2.180675 4.034872 1.098825 6.448455 5.315337 5.585367 6.583339 2.679425 3.447669 4.078264 4.618256 4.871770 1.805592 0.000000 5.105799 5.536652 2.517352 3.770051 3.984319 2.440527 2.634134 2.703790 3.465874 7.377462 2.180396 6.286592 2.177500 1.093264 3.917064 3.450616 7.382651 8.639156 8.631038 9.726602 9.725858 6.833355 5.607910 0.000000 2.794991 4.587948 5.720294 5.046705 4.839746 5.770661 4.714260 4.662352 2.168365 6.342626 3.420649 6.005306 3.416919 3.917286 1.094377 2.167366 6.272257 7.153834 7.020476 7.818340 7.759522 6.841642 6.044571 5.010325 0.000000 4.928633 6.415337 6.080417 6.109891 2.437212 3.982507 5.392137 2.702486 3.467174 8.434345 3.910630 7.833248 2.171194 3.442294 2.186942 1.092828 8.323963 9.399833 9.189566 10.174204 10.079708 8.600881 7.629788 4.341045 2.522524 0.000000 3.413121 3.863227 5.106275 2.925223 9.249327 8.749492 4.127281 8.360221 4.515753 2.177413 4.778490 2.723487 6.976000 6.087931 5.701449 6.827569 1.095972 3.439368 2.181553 3.922372 3.444255 3.715426 2.443076 6.573024 5.929502 7.763444 0.000000 4.908776 3.578521 6.991405 5.795754 11.424572 11.073559 6.430308 10.606873 6.479702 2.180988 6.989783 2.761855 9.171650 8.351103 7.553637 8.842306 3.441942 1.096976 3.922159 2.176931 3.442601 2.561007 3.788880 8.886931 7.493911 9.701315 4.345129 0.000000 5.054493 5.794950 7.602342 5.376564 11.085087 10.879498 6.564236 10.353627 6.438836 3.448765 6.999328 4.703342 8.964354 8.283550 7.346730 8.559782 2.176457 3.920819 1.095629 3.441487 2.179419 5.542315 4.769615 8.871474 7.269779 9.339129 2.510329 5.017786 0.000000 6.165610 5.607751 8.975212 7.343031 12.956998 12.822989 8.208419 12.240299 7.941625 3.448973 8.660809 4.722454 10.762420 10.064304 8.863509 10.240946 3.922082 2.175842 3.440907 1.095678 2.180628 4.839893 5.576810 10.698359 8.596593 11.005259 5.018044 2.504923 4.347699 0.000000 6.226370 6.472035 9.225840 7.186777 12.811160 12.743470 8.266187 12.134511 7.927730 3.937175 8.668526 5.441262 10.677750 10.040226 8.777873 10.122230 3.443116 3.441734 2.180668 2.181532 1.095737 5.964421 5.947001 10.696432 8.500575 10.848900 4.350533 4.347157 2.512528 2.512359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10N2O4S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.630953"
                                 y3="-1.215268"
                                 z3="0.307478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.390514"
                                 y3="0.372404"
                                 z3="1.763229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.322753"
                                 y3="2.815683"
                                 z3="-0.03553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.174614"
                                 y3="1.531935"
                                 z3="-1.178109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.154636"
                                 y3="-1.303861"
                                 z3="-0.046297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.849352"
                                 y3="0.927645"
                                 z3="-0.43196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.887182"
                                 y3="1.682484"
                                 z3="-0.462473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.407481"
                                 y3="-0.261929"
                                 z3="-0.198153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.137819"
                                 y3="-0.794186"
                                 z3="0.113972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.744828"
                                 y3="0.49988"
                                 z3="0.092163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.709226"
                                 y3="0.476738"
                                 z3="-0.175534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.655952"
                                 y3="1.353097"
                                 z3="0.682884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.940405"
                                 y3="-0.449282"
                                 z3="-0.099327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.100917"
                                 y3="0.668739"
                                 z3="-0.251621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.029414"
                                 y3="-1.890847"
                                 z3="0.272295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.420767"
                                 y3="-1.738411"
                                 z3="0.148363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.64074"
                                 y3="0.060858"
                                 z3="-1.253963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.879658"
                                 y3="0.120069"
                                 z3="0.856282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.653015"
                                 y3="-0.743515"
                                 z3="-1.824123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.891073"
                                 y3="-0.682105"
                                 z3="0.286359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.780049"
                                 y3="-1.116431"
                                 z3="-1.056401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.035589"
                                 y3="2.068937"
                                 z3="1.436074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.070231"
                                 y3="1.886184"
                                 z3="-0.078801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.521154"
                                 y3="1.659428"
                                 z3="-0.444397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.611162"
                                 y3="-2.86959"
                                 z3="0.526829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1040"
                                 y3="-2.582797"
                                 z3="0.268688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.76565"
                                 y3="0.350335"
                                 z3="-1.846901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.965615"
                                 y3="0.450408"
                                 z3="1.898801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.563812"
                                 y3="-1.075499"
                                 z3="-2.864427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.76455"
                                 y3="-0.966542"
                                 z3="0.883555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.566464"
                                 y3="-1.737753"
                                 z3="-1.499288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7011788 0.1142500 0.1084613</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= 11935 NPrTT= 60500 LenC2= 9675 LenP2D= 29853.</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= 246 RedAO= T EigKep= 5.31D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31.</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">-1705.83088131126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.86859448455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037713173285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.83465230296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.033942181589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.61567496440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.781022661445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.02051703452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.595157929881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.40881920937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.388302174851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.33286579168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075953417692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.40047720027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067611408585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.43437770996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033900509695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.43925288931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004875179351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.43956626515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313375838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.43983063389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264368738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.43984905304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018419150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44014891478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299861741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015024280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001328021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44014921475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001028049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015104342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001828670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015183177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000788346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.44015186873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1706.44015187</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700105594616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.668873758713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.436490221819e+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">IVT=      203512 IEndB=      203512 NGot=   402653184 MDV=   402527075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527075 LenY=   402466118</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">Fock matrices will be formed incrementally for  20 cycles.</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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652624 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 1.46D+03 1.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 8.72D+02 7.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 3.39D+00 1.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 6.23D-03 7.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 1.64D-06 1.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 1.71D-10 1.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 5.37D-14 3.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.05D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 96 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 237.81 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">387.244 -2.352 184.059 10.956 10.120 142.117</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">742.760 -21.846 492.441 22.655 50.718 321.826</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">PT3025.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 06:55:22 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-88.14580 -88.12807 -18.82984 -18.82956 -18.81875 -18.81875 -14.23996 -14.23012 -10.01440 -10.00575 -10.00446 -9.97621 -9.97115 -9.96828 -9.94821 -9.93080 -9.91786 -9.91730 -9.91700 -9.91618 -9.91555 -7.74473 -7.72659 -5.76862 -5.76410 -5.75291 -5.75215 -5.74516 -5.73449 -1.13990 -1.12848 -0.98419 -0.97369 -0.86255 -0.79630 -0.79168 -0.77254 -0.74512 -0.71699 -0.68484 -0.68337 -0.67666 -0.64126 -0.60123 -0.59179 -0.55800 -0.55240 -0.53541 -0.51944 -0.50639 -0.49349 -0.48853 -0.48372 -0.47315 -0.46530 -0.45775 -0.44693 -0.43879 -0.43054 -0.42118 -0.39767 -0.38957 -0.38487 -0.38159 -0.37920 -0.37133 -0.36846 -0.33112 -0.32137 -0.31391 -0.30824 -0.30303 -0.29867 -0.29386 -0.28498 -0.28217 -0.27435 -0.26238 -0.25687 -0.25077 -0.23570 -0.23006 -0.22292</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.16747 -0.15715 -0.12918 -0.09240 -0.06953 -0.06456 -0.04820 -0.02902 0.00176 0.03172 0.04509 0.05624 0.08138 0.08643 0.09641 0.10435 0.11664 0.12100 0.12657 0.12676 0.12956 0.13477 0.14166 0.14651 0.15799 0.17221 0.17484 0.18603 0.19041 0.20553 0.20754 0.22411 0.22589 0.22819 0.25287 0.25845 0.26267 0.27169 0.27886 0.28155 0.28709 0.29066 0.29253 0.29605 0.30677 0.32102 0.32334 0.33605 0.33850 0.34006 0.34211 0.34600 0.35275 0.35643 0.35854 0.36261 0.37391 0.38232 0.38592 0.38921 0.39975 0.40755 0.42074 0.42632 0.43748 0.44232 0.45285 0.45865 0.46717 0.47322 0.47799 0.48672 0.50139 0.51634 0.52495 0.53923 0.54797 0.55286 0.56441 0.57863 0.58183 0.59080 0.59930 0.61039 0.61307 0.61936 0.63102 0.64529 0.64622 0.65965 0.66552 0.67815 0.68675 0.70101 0.71653 0.71970 0.72577 0.75160 0.76049 0.79049 0.80509 0.82358 0.83491 0.85967 0.87043 0.89707 0.90116 0.90757 0.91720 0.93251 0.95335 0.97187 0.98462 0.99754 1.01938 1.02943 1.05963 1.08507 1.09928 1.15065 1.16319 1.17546 1.23510 1.24882 1.25737 1.31785 1.32527 1.35438 1.40560 1.47525 1.52939 1.56689 1.70172 1.72957 5.06916 5.11028 5.11323 5.14294 5.17751 5.21925 7.32225 7.39183 22.20238 22.28703 22.49527 22.51473 22.52206 22.54209 22.59637 22.60555 22.63351 22.64650 22.66155 22.72021 22.76447 31.29767 31.32796 41.42925 41.43371 41.51270 41.53731 191.54265 191.63343</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S O O O O N N C C C C C C 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="31">0.125270 0.049633 -0.168279 -0.194793 -0.197384 -0.193482 0.005451 0.022952 -0.406180 0.520838 0.574256 -0.882800 0.420765 -0.460888 -0.148622 -0.368058 -0.356642 -0.369559 -0.219390 -0.217678 -0.233789 0.290259 0.324640 0.327723 0.273183 0.299109 0.257138 0.234835 0.230485 0.229217 0.231789</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.125270 0.049633 -0.168279 -0.194793 -0.197384 -0.193482 0.005451 0.022952 -0.406180 0.520838 0.574256 -0.267900 0.420765 -0.133165 0.124561 -0.068948 -0.099504 -0.134724 0.011094 0.011539 -0.002000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70155569e+00 -1.10028695e+00 1.30050921e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87243925e+02 -2.35167466e+00 1.84059105e+02 1.09564353e+01 1.01199295e+01 1.42116927e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.6762 -0.9626 -0.0009 0.0003 0.0017 6.6379 16.3601 22.8584 32.7063</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">16.1240 22.7042 32.5753 46.5629 54.3992 56.0345 89.4274 116.8251 132.0007 133.4703 144.3169 162.9168 201.5846 267.1642 278.0479 300.2342 317.9112 340.1862 348.9415 400.4145 404.1632 422.5436 457.0508 477.0207 502.7333 510.8536 552.4814 588.2606 595.8142 616.6950 640.4019 665.1803 693.3385 703.3378 710.5493 737.8691 756.5644 773.0115 806.0908 853.7098 854.8707 868.1676 877.3500 929.7602 951.2655 980.3915 989.1153 993.5504 999.4022 1023.4557 1026.9899 1078.8299 1089.6002 1113.6724 1139.7634 1147.0260 1174.2726 1189.8226 1205.3869 1222.5160 1225.1211 1243.5825 1250.3404 1329.3663 1353.3154 1376.7279 1385.3538 1389.3483 1410.1436 1434.0575 1443.9886 1446.3366 1483.4618 1575.4095 1587.5884 1592.3830 1611.8950 3014.2428 3117.6202 3121.8286 3128.5134 3139.8332 3151.0914 3158.3332 3166.2603 3185.2474 3189.5415</array>
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                        id="a2"
                        x3="-1.169619"
                        y3="-1.508902"
                        z3="-1.529548"/>
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                        id="a3"
                        x3="1.555993"
                        y3="1.456345"
                        z3="-2.117185"/>
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                        id="a4"
                        x3="-0.203455"
                        y3="1.62406"
                        z3="-0.677804"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.863256"
                        y3="-0.643832"
                        z3="2.0487"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.762148"
                        y3="0.911203"
                        z3="0.377414"/>
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                        x3="0.94834"
                        y3="1.158526"
                        z3="-1.02256"/>
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                        id="a8"
                        x3="5.223241"
                        y3="0.034498"
                        z3="1.155855"/>
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                        y3="-0.693794"
                        z3="0.736992"/>
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                        y3="-0.148898"
                        z3="-1.097976"/>
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                        id="a11"
                        x3="1.660654"
                        y3="0.27975"
                        z3="-0.057015"/>
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                        id="a12"
                        x3="-2.441672"
                        y3="-0.116929"
                        z3="-1.947315"/>
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                        id="a13"
                        x3="3.767777"
                        y3="-0.211272"
                        z3="1.020209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.045083"
                        y3="0.506252"
                        z3="0.050271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.769016"
                        y3="-1.402262"
                        z3="1.694447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.142846"
                        y3="-1.158286"
                        z3="1.860359"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79417"
                        y3="0.724365"
                        z3="0.015855"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.75008"
                        y3="-1.039771"
                        z3="-1.38615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.951725"
                        y3="0.705778"
                        z3="0.826115"/>
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                        id="a20"
                        x3="-5.906514"
                        y3="-1.05729"
                        z3="-0.577688"/>
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                        id="a21"
                        x3="-6.010197"
                        y3="-0.183908"
                        z3="0.531556"/>
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                        id="a22"
                        x3="-2.644151"
                        y3="-0.355534"
                        z3="-3.008407"/>
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                        id="a23"
                        x3="-1.89855"
                        y3="0.835509"
                        z3="-1.874539"/>
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                        id="a24"
                        x3="3.54565"
                        y3="1.23688"
                        z3="-0.590698"/>
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                        id="a25"
                        x3="1.279321"
                        y3="-2.177265"
                        z3="2.292134"/>
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                        id="a26"
                        x3="3.737843"
                        y3="-1.702604"
                        z3="2.597902"/>
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                        id="a27"
                        x3="-2.971935"
                        y3="1.412505"
                        z3="0.242898"/>
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                        id="a28"
                        x3="-4.670104"
                        y3="-1.721698"
                        z3="-2.241683"/>
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                        id="a29"
                        x3="-5.028411"
                        y3="1.385082"
                        z3="1.682309"/>
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                        id="a30"
                        x3="-6.726077"
                        y3="-1.746071"
                        z3="-0.810942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.909073"
                        y3="-0.196395"
                        z3="1.158059"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2800999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10N2O4S2/c16-14(17)11-6-7-13(12(8-11)15(18)19)21-20-9-10-4-2-1-3-5-10/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,16,15,14,12,10,13,11,9,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:31SSO1O1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s3s4;s5s6;s1;;s7s9;s2s10;s8;s11s13;s9;s13s15;s10;s10;s17;s18;s19s20;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
