<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.92804"
                        y3="0.09764"
                        z3="0.05812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17467"
                        y3="1.91391"
                        z3="-0.01773"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.39014"
                        y3="3.55741"
                        z3="-0.04009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.1161"
                        y3="0.01936"
                        z3="0.02859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.39899"
                        y3="-0.18854"
                        z3="0.0164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11057"
                        y3="0.49434"
                        z3="0.01108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.01686"
                        y3="1.13286"
                        z3="0.01224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3670"
                        y3="1.10966"
                        z3="0.02139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.18221"
                        y3="-0.06973"
                        z3="0.04997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.44408"
                        y3="-1.59378"
                        z3="0.04344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.59045"
                        y3="0.55865"
                        z3="-0.00545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.18623"
                        y3="2.38433"
                        z3="-0.01811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.84848"
                        y3="-1.40039"
                        z3="0.07408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.68004"
                        y3="-2.24364"
                        z3="0.04848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.81974"
                        y3="-0.10177"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.86527"
                        y3="-1.5005"
                        z3="0.02674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.99218"
                        y3="-2.27632"
                        z3="0.09893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.18544"
                        y3="-1.61726"
                        z3="0.09379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.89844"
                        y3="2.07698"
                        z3="0.00563"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.51492"
                        y3="-2.16823"
                        z3="0.06034"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.54305"
                        y3="1.65122"
                        z3="-0.02641"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.82736"
                        y3="-1.77551"
                        z3="0.07467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7196"
                        y3="-3.3322"
                        z3="0.06941"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.74477"
                        y3="0.47385"
                        z3="-0.01706"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.82776"
                        y3="-2.01241"
                        z3="0.03078"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.88062"
                        y3="-3.35321"
                        z3="0.1196"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.17891"
                        y3="-2.03441"
                        z3="0.10857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C14H9NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.2202999999999</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/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/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-10587.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=000291815.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 5 5 5 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 18 6 12 12 6 7 6 10 11 8 12 9 19 13 14 20 15 21 17 22 16 23 16 24 25 18 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7539 1.7345 1.4213 1.4399 1.1909 1.3155 1.4323 1.4582 1.4062 1.4065 1.3504 1.5024 1.434 1.1038 1.3721 1.3964 1.0925 1.3955 1.0938 1.4408 1.0878 1.3991 1.0895 1.3997 1.0896 1.0902 1.3632 1.0828 1.0776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 6 6 6 6 10 2 2 4 4 4 8 7 7 9 1 1 8 5 5 14 5 5 15 2 2 3 9 9 17 10 10 16 11 11 16 14 14 15 13 13 18 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">18 12 7 10 11 11 4 5 5 8 12 12 9 19 19 8 13 13 14 20 20 15 21 21 3 7 7 17 22 22 16 23 23 16 24 24 15 25 25 18 26 26 17 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">93.0648 106.4805 107.7921 119.7603 119.9753 120.2644 113.7613 115.3379 130.9008 127.9768 107.4652 124.558 125.6377 117.7897 116.5725 119.1763 109.5467 131.277 119.5715 119.8976 120.5309 119.6528 119.6183 120.7289 118.9247 104.5009 136.5744 113.3796 124.2451 122.3753 120.1689 119.8148 120.0164 120.1095 119.8525 120.038 120.233 119.8971 119.8698 113.632 121.5432 124.8248 110.3769 121.3215 128.3017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">18 18 9 9 12 12 6 6 7 7 6 6 10 10 11 11 6 6 11 11 6 6 10 10 4 4 12 12 4 4 8 8 7 7 19 19 1 1 8 8 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23 23 11 11 24 24 13 13 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 18 18 6 6 12 12 6 6 7 7 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 13 17 27 4 5 3 7 2 5 8 12 2 4 2 4 14 20 14 20 15 21 15 21 9 19 9 19 2 3 2 3 1 13 1 13 17 22 17 22 16 23 16 23 16 24 16 24 18 26 18 26 15 25 15 25 14 25 14 25 1 27 1 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.9938 -0.0033 0.0038 179.9998 -0.006 179.991 -179.9932 0.0071 0.0018 -179.9945 -179.9922 0.0029 179.9635 -0.0402 -0.0379 179.9584 179.9985 -0.0004 -0.0002 -179.9991 -179.9986 0.002 0.0001 -179.9994 0.0057 -179.9969 -179.9887 0.0087 -0.0063 179.9941 179.9891 -0.0106 -179.9917 0.0046 0.0108 -179.9929 0.002 -179.9925 -179.9946 0.011 0.0001 -179.9993 179.999 -0.0004 0.0001 -179.9997 179.9996 -0.0002 0.0009 179.9924 179.9955 -0.0131 0.0001 -179.9999 179.9995 -0.0004 -0.0002 179.9997 179.9996 -0.0005 -0.0034 -179.999 -179.9945 0.0099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7300 LenP2D= 23825.</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= 206 RedAO= T EigKep= 9.07D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 5 out of a maximum of 148</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="75">0.00851 0.01039 0.01319 0.01582 0.01602 0.01639 0.01741 0.01757 0.01800 0.01954 0.02019 0.02064 0.02066 0.02078 0.02083 0.02096 0.02103 0.02110 0.02120 0.02125 0.02149 0.02175 0.02276 0.02745 0.11188 0.15907 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16057 0.17530 0.21998 0.22005 0.22248 0.22737 0.23446 0.23852 0.24610 0.25000 0.25000 0.25189 0.25463 0.26673 0.29695 0.30216 0.31745 0.33294 0.34379 0.34523 0.34764 0.34828 0.34868 0.35073 0.35440 0.36033 0.36434 0.37993 0.38497 0.39840 0.40854 0.41259 0.41688 0.43265 0.44975 0.45699 0.45867 0.47387 0.47896 0.54486 0.56842 0.59178 0.98221</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.07967373D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00187505 0.00000410 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000302 0.00000193 0.00000193</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.45218 3.36830 2.69482 2.78156 2.34215 2.51387 2.67677 2.75394 2.68990 2.68834 2.61862 2.80660 2.70387 2.07531 2.65732 2.65949 2.06838 2.66319 2.06756 2.70056 2.06282 2.67810 2.06964 2.67443 2.06947 2.07036 2.63446 2.06421 2.05748 1.57464 1.83334 1.85331 2.08597 2.10505 2.09216 2.00565 2.04612 2.23142 2.22518 1.92104 2.13696 2.20432 2.00871 2.07016 2.08591 1.92192 2.27536 2.09273 2.07439 2.11606 2.09113 2.08114 2.11092 2.13069 1.81143 2.34106 1.98748 2.10614 2.18957 2.09734 2.09187 2.09398 2.09848 2.09030 2.09440 2.09453 2.09409 2.09456 1.98337 2.15929 2.14052 1.95737 2.07924 2.24658 3.14151 0.00011 -0.00009 3.14145 -0.00032 3.14155 3.14129 0.00056 -0.00008 3.14119 -3.14098 0.00046 -3.14151 0.00041 0.00012 -3.14115 -3.14153 0.00006 0.00003 -3.14156 3.14154 -0.00005 -0.00002 3.14158 -0.00019 3.14140 3.14158 -0.00002 -0.00064 -3.14122 3.14081 0.00023 3.14095 -0.00088 -0.00064 3.14073 -0.00010 3.14148 -3.14148 0.00010 -0.00005 3.14150 3.14154 -0.00009 0.00003 -3.14155 -3.14156 0.00004 0.00003 -3.14147 -3.14155 0.00014 0.00007 -3.14158 -3.14149 0.00005 -0.00006 -3.14159 3.14153 -0.00001 0.00006 -3.14148 3.14155 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00004 -0.00022 -0.00052 0.00059 -0.00083 0.00016 0.00000 0.00011 -0.00002 0.00002 -0.00007 0.00006 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 0.00002 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00008 0.00007 -0.00014 -0.00008 0.00005 0.00002 -0.00010 0.00011 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00021 0.00034 -0.00004 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00008 0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 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 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00073 -0.00044 -0.00110 0.00082 -0.00037 0.00037 -0.00021 -0.00019 -0.00003 -0.00015 0.00041 -0.00031 -0.00017 -0.00007 0.00000 -0.00013 -0.00002 -0.00006 0.00001 -0.00008 0.00004 -0.00010 -0.00006 -0.00014 -0.00007 -0.00007 -0.00027 -0.00012 -0.00012 0.00038 -0.00005 -0.00022 0.00017 -0.00020 0.00003 0.00029 0.00006 -0.00035 0.00010 0.00019 -0.00029 0.00017 -0.00051 0.00034 0.00016 -0.00071 0.00055 -0.00006 0.00001 0.00006 0.00002 0.00002 -0.00004 -0.00132 -0.00021 0.00153 0.00034 -0.00097 0.00064 0.00003 0.00006 -0.00009 -0.00005 0.00003 0.00002 0.00003 -0.00007 0.00003 0.00021 0.00032 -0.00053 -0.00021 -0.00022 0.00043 0.00011 0.00015 -0.00014 -0.00007 -0.00016 -0.00012 -0.00023 0.00025 -0.00001 -0.00006 0.00017 0.00018 0.00003 0.00008 0.00004 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00027 0.00030 -0.00026 0.00030 0.00000 -0.00005 -0.00003 -0.00007 -0.00012 -0.00004 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00007 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00012 -0.00079 -0.00159 0.00200 -0.00091 0.00035 -0.00002 0.00039 -0.00009 0.00004 -0.00021 0.00014 -0.00017 0.00010 -0.00008 0.00008 0.00001 0.00008 -0.00001 0.00010 0.00005 0.00004 0.00003 0.00002 0.00003 0.00005 0.00011 0.00002 0.00006 -0.00008 0.00039 -0.00003 0.00008 -0.00006 -0.00002 0.00019 0.00050 -0.00069 -0.00044 0.00038 0.00006 -0.00075 0.00087 -0.00012 -0.00012 0.00014 -0.00002 0.00001 0.00006 -0.00007 0.00006 0.00002 -0.00008 -0.00058 -0.00092 0.00151 -0.00015 0.00033 -0.00018 0.00000 0.00003 -0.00003 -0.00007 0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00024 -0.00025 0.00049 0.00033 0.00000 -0.00033 -0.00048 -0.00077 0.00075 0.00037 0.00202 0.00155 0.00331 -0.00312 0.00014 0.00067 -0.00197 -0.00228 0.00029 -0.00024 0.00030 -0.00024 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00012 0.00040 0.00022 0.00340 -0.00418 0.00311 -0.00447 -0.00031 0.00004 -0.00012 0.00023 0.00062 0.00031 0.00029 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00031 0.00026 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00055 -0.00013 -0.00030 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00061 -0.00123 -0.00269 0.00283 -0.00128 0.00072 -0.00023 0.00020 -0.00012 -0.00011 0.00020 -0.00017 -0.00034 0.00003 -0.00008 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00008 -0.00006 -0.00003 -0.00012 -0.00005 -0.00002 -0.00016 -0.00010 -0.00006 0.00030 0.00033 -0.00026 0.00025 -0.00026 0.00001 0.00048 0.00056 -0.00104 -0.00033 0.00057 -0.00023 -0.00058 0.00035 0.00022 0.00004 -0.00057 0.00052 -0.00005 0.00007 -0.00002 0.00008 0.00004 -0.00012 -0.00191 -0.00113 0.00303 0.00019 -0.00065 0.00046 0.00004 0.00009 -0.00012 -0.00012 0.00005 0.00006 0.00005 -0.00011 0.00006 -0.00004 0.00007 -0.00004 0.00012 -0.00021 0.00010 -0.00037 -0.00062 0.00061 0.00031 0.00185 0.00143 0.00306 -0.00287 0.00013 0.00061 -0.00180 -0.00210 0.00032 -0.00016 0.00033 -0.00015 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00010 0.00039 0.00023 0.00313 -0.00389 0.00285 -0.00417 -0.00032 -0.00001 -0.00015 0.00016 0.00050 0.00026 0.00021 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00026 0.00020 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00045 -0.00011 -0.00024 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.45279 3.36707 2.69213 2.78439 2.34088 2.51458 2.67653 2.75414 2.68978 2.68823 2.61882 2.80643 2.70353 2.07534 2.65724 2.65944 2.06837 2.66322 2.06755 2.70058 2.06290 2.67804 2.06961 2.67430 2.06942 2.07034 2.63430 2.06410 2.05742 1.57494 1.83367 1.85306 2.08622 2.10480 2.09217 2.00613 2.04667 2.23038 2.22484 1.92161 2.13673 2.20374 2.00906 2.07038 2.08596 1.92135 2.27588 2.09268 2.07446 2.11605 2.09121 2.08119 2.11079 2.12878 1.81030 2.34409 1.98767 2.10549 2.19003 2.09738 2.09195 2.09385 2.09837 2.09036 2.09446 2.09458 2.09398 2.09462 1.98334 2.15936 2.14048 1.95749 2.07902 2.24668 3.14115 -0.00051 0.00051 -3.14143 0.00153 -3.14020 -3.13883 -0.00231 0.00005 -3.14138 3.14040 -0.00164 -3.14118 0.00025 0.00045 -3.14130 -3.14152 0.00007 0.00003 -3.14156 3.14152 -0.00007 -0.00003 3.14156 -0.00013 3.14130 -3.14121 0.00021 0.00249 3.13808 -3.13952 -0.00394 3.14063 -0.00088 -0.00079 3.14089 0.00040 -3.14144 -3.14127 0.00008 -0.00004 3.14151 3.14155 -0.00009 0.00005 -3.14154 -3.14155 0.00005 -0.00002 3.14146 -3.14135 0.00013 0.00006 3.14159 -3.14149 0.00004 -0.00006 3.14159 3.14153 -0.00001 -0.00039 -3.14159 3.14131 0.00011</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">0.000831 0.000110 0.005745 0.001878</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">-3.514245e-06</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 5 5 5 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 18 6 12 12 6 7 6 10 11 8 12 9 19 13 14 20 15 21 17 22 16 23 16 24 25 18 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8268 1.7824 1.426 1.4719 1.2394 1.3303 1.4165 1.4573 1.4234 1.4226 1.3857 1.4852 1.4308 1.0982 1.4062 1.4073 1.0945 1.4093 1.0941 1.4291 1.0916 1.4172 1.0952 1.4152 1.0951 1.0956 1.3941 1.0923 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0006|-DE/DX =   -0.0008|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 6 6 6 6 10 2 2 4 4 4 8 7 7 9 1 1 8 5 5 14 5 5 15 2 2 3 9 9 17 10 10 16 11 11 16 14 14 15 13 13 18 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">18 12 7 10 11 11 4 5 5 8 12 12 9 19 19 8 13 13 14 20 20 15 21 21 3 7 7 17 22 22 16 23 23 16 24 24 15 25 25 18 26 26 17 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">90.2202 105.0426 106.1869 119.5172 120.6107 119.872 114.9153 117.2338 127.8509 127.4933 110.0677 122.439 126.2982 115.0906 118.6112 119.5141 110.1176 130.3683 119.9045 118.8539 121.2416 119.8127 119.2406 120.9467 122.0796 103.7875 134.1328 113.8742 120.6728 125.4531 120.1689 119.8551 119.976 120.2342 119.7656 120.0002 120.0078 119.9828 120.0094 113.639 123.7183 122.6427 112.149 119.1315 128.7195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">18 18 9 9 12 12 6 6 7 7 6 6 10 10 11 11 6 6 11 11 6 6 10 10 4 4 12 12 4 4 8 8 7 7 19 19 1 1 8 8 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23 23 11 11 24 24 13 13 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 18 18 6 6 12 12 6 6 7 7 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 13 17 27 4 5 3 7 2 5 8 12 2 4 2 4 14 20 14 20 15 21 15 21 9 19 9 19 2 3 2 3 1 13 1 13 17 22 17 22 16 23 16 23 16 24 16 24 18 26 18 26 15 25 15 25 14 25 14 25 1 27 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">179.9955 0.0061 -0.0054 -180.0084 -0.0186 -180.0023 -180.0173 0.0319 -0.0045 -180.0229 180.0352 0.0263 -179.9951 0.0236 0.0068 -179.9745 -179.9965 0.0035 0.0017 -179.9984 179.9969 -0.0027 -0.0012 179.9992 -0.0107 179.9887 -180.0008 -0.0013 -0.0366 180.0215 -180.045 0.0131 179.9629 -0.0502 -0.0364 179.9504 -0.0055 -180.0062 -179.9933 0.006 -0.0029 179.9947 179.9971 -0.0053 0.002 -179.9976 -179.9984 0.002 0.0015 180.0073 -179.9978 0.008 0.0038 180.0005 -179.9939 0.0028 -0.0033 180.0 179.9963 -0.0004 0.0034 -179.9933 179.9977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.928043"
                                 y3="0.097639"
                                 z3="0.058119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.174666"
                                 y3="1.913909"
                                 z3="-0.01773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.390138"
                                 y3="3.557408"
                                 z3="-0.040094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.116102"
                                 y3="0.019359"
                                 z3="0.028591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.398989"
                                 y3="-0.188539"
                                 z3="0.016402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.110573"
                                 y3="0.494336"
                                 z3="0.011083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.016855"
                                 y3="1.132856"
                                 z3="0.012242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.366998"
                                 y3="1.109656"
                                 z3="0.02139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.182206"
                                 y3="-0.069726"
                                 z3="0.049974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.444081"
                                 y3="-1.593784"
                                 z3="0.043443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.590451"
                                 y3="0.558652"
                                 z3="-0.005454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.186226"
                                 y3="2.384331"
                                 z3="-0.018112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.848481"
                                 y3="-1.400393"
                                 z3="0.074075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.680037"
                                 y3="-2.243645"
                                 z3="0.048477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.819737"
                                 y3="-0.10177"
                                 z3="-0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.865271"
                                 y3="-1.500496"
                                 z3="0.02674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.992182"
                                 y3="-2.276317"
                                 z3="0.098928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.185435"
                                 y3="-1.617261"
                                 z3="0.093788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.898441"
                                 y3="2.076978"
                                 z3="0.005625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.514915"
                                 y3="-2.168228"
                                 z3="0.060342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.543053"
                                 y3="1.65122"
                                 z3="-0.026413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.827364"
                                 y3="-1.775511"
                                 z3="0.07467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.719596"
                                 y3="-3.332202"
                                 z3="0.069407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.74477"
                                 y3="0.473854"
                                 z3="-0.017063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.827756"
                                 y3="-2.012407"
                                 z3="0.030776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.880619"
                                 y3="-3.353206"
                                 z3="0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.178905"
                                 y3="-2.034414"
                                 z3="0.108572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.2202999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.367703 0.000000 5.707209 2.269405 0.000000 4.812668 2.292934 3.549310 0.000000 7.332737 2.433191 4.670604 2.523698 0.000000 6.051815 1.421311 3.411329 1.315538 1.458205 0.000000 4.046130 2.326737 2.504789 1.432305 3.662525 2.221184 0.000000 2.753993 3.632043 3.146942 2.501066 4.939632 3.531604 1.350373 0.000000 1.753860 4.787664 4.578194 3.067472 5.582560 4.329853 2.477170 1.433989 0.000000 7.563686 3.730827 5.880013 3.026052 1.406228 2.477809 4.406089 5.518655 5.829057 0.000000 8.531197 2.769998 4.983857 3.745735 1.406540 2.480767 4.642983 5.982936 6.801971 2.439167 0.000000 5.264941 1.439904 1.190871 2.366472 3.647491 2.292296 1.502350 2.526286 3.873361 4.769455 4.194825 0.000000 2.562993 5.213323 5.535005 3.079555 5.385894 4.389541 3.126664 2.556354 1.372089 5.296183 6.730827 4.628200 0.000000 8.920804 4.854536 7.087058 4.419531 2.421895 3.755008 5.784710 6.914622 7.198354 1.396400 2.804247 6.030803 6.582802 0.000000 9.749994 4.165311 6.366630 4.937409 2.422359 3.756776 5.965757 7.288153 8.002164 2.805664 1.395467 5.589337 7.777757 2.426708 0.000000 9.922904 5.027992 7.294257 5.208074 2.793543 4.251748 6.444700 7.688864 8.173710 2.423044 2.422043 6.372716 7.714547 1.399115 1.399726 0.000000 2.552091 6.653414 6.857579 4.505449 6.724039 5.807094 4.525765 3.756601 2.351064 6.472589 8.095941 6.018359 1.440803 7.672454 9.076805 8.891658 0.000000 1.734475 7.275471 7.056203 5.327374 7.718207 6.641190 4.994682 3.922360 2.531741 7.629718 9.042158 6.404479 2.347078 8.887688 10.119734 10.051608 1.363171 0.000000 2.835458 4.076437 2.912962 3.460597 5.761549 4.310102 2.105178 1.103808 2.165832 6.482165 6.664170 2.729678 3.478403 7.870578 8.019803 8.548333 4.489560 4.345747 0.000000 6.829778 4.097036 6.035083 2.728875 2.168568 2.693542 4.160448 5.080875 5.144586 1.092530 3.427543 4.860641 4.430461 2.166468 3.898174 3.416413 5.508293 6.723048 6.123927 0.000000 8.612794 2.382926 4.370782 4.006920 2.166894 2.693835 4.589440 5.935005 6.942377 3.426758 1.093796 3.800663 7.083371 3.897993 2.168775 3.418245 8.498295 9.321154 6.455629 4.325396 0.000000 3.622592 4.757367 5.524384 2.480343 4.514857 3.713182 3.019838 2.935683 2.178511 4.275423 5.899784 4.472832 1.087839 5.527323 6.854995 6.698455 2.222123 3.361852 3.999206 3.365302 6.371349 0.000000 9.302989 5.831461 8.023006 5.093840 3.410195 4.631716 6.509530 7.535186 7.634068 2.156319 3.893716 6.924006 6.846280 1.089477 3.413333 2.160912 7.783783 9.068693 8.547614 2.493098 4.987469 5.761257 0.000000 10.679706 4.791619 6.866290 5.878645 3.410885 4.634328 6.793726 8.136738 8.943762 3.895297 2.156019 6.231102 8.795742 3.413535 1.089639 2.161827 10.118554 11.128991 8.790655 4.987811 2.496765 7.899701 4.312177 0.000000 10.960851 6.088477 8.348058 6.281523 3.883702 5.341906 7.532710 8.769342 9.217038 3.409496 3.408400 7.449945 8.697903 2.160204 2.160462 1.090159 9.823720 11.020458 9.636919 4.315756 4.318021 7.658910 2.487507 2.488106 0.000000 3.606828 7.301867 7.743742 5.055103 7.032727 6.302964 5.323291 4.713579 3.357658 6.565302 8.434166 6.825455 2.209267 7.641970 9.288831 8.940456 1.082850 2.171800 5.519471 5.524443 8.954133 2.589787 7.600410 10.359207 9.800927 0.000000 2.472418 8.347467 8.049869 6.401715 8.774737 7.716254 6.057032 4.942005 3.583802 8.634482 10.108279 7.446715 3.390412 9.861345 11.167679 11.057377 2.200084 1.077598 5.260759 7.695135 10.398009 4.359368 9.983292 12.185287 12.006933 2.649802 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7808869 0.1818709 0.1475144</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.409846"
                                 y3="-1.569733"
                                 z3="0.044296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.634748"
                                 y3="0.566651"
                                 z3="-0.006808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.222836"
                                 y3="2.42387"
                                 z3="-0.017337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.824249"
                                 y3="-1.422107"
                                 z3="0.075302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.63262"
                                 y3="-2.266439"
                                 z3="0.049773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.854194"
                                 y3="-0.139785"
                                 z3="-0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.857938"
                                 y3="-1.554743"
                                 z3="0.027157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.938498"
                                 y3="-2.316602"
                                 z3="0.099487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.173988"
                                 y3="-1.670826"
                                 z3="0.093067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.862834"
                                 y3="2.093476"
                                 z3="0.005023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.453367"
                                 y3="-2.101585"
                                 z3="0.061525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.618249"
                                 y3="1.660415"
                                 z3="-0.028533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.773811"
                                 y3="-1.719034"
                                 z3="0.075677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.636124"
                                 y3="-3.361424"
                                 z3="0.071537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.801115"
                                 y3="0.410043"
                                 z3="-0.018639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.808077"
                                 y3="-2.100203"
                                 z3="0.031502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.842393"
                                 y3="-3.404486"
                                 z3="0.120955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.171032"
                                 y3="-2.108004"
                                 z3="0.107237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.2202999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.470858 0.000000 5.682311 2.374984 0.000000 4.912480 2.324132 3.600229 0.000000 7.413205 2.461589 4.783763 2.504509 0.000000 6.155457 1.426039 3.484748 1.330280 1.457320 0.000000 4.153914 2.326880 2.511069 1.416484 3.628567 2.196967 0.000000 2.821327 3.661633 3.104168 2.513178 4.937468 3.545572 1.385712 0.000000 1.826816 4.829044 4.534736 3.095052 5.590412 4.364484 2.512956 1.430826 0.000000 7.601056 3.766453 5.972537 2.980850 1.423436 2.488776 4.349861 5.481070 5.794689 0.000000 8.652223 2.834638 5.175519 3.763308 1.422608 2.501789 4.656521 6.029810 6.849646 2.463155 0.000000 5.315866 1.471937 1.239415 2.378219 3.675458 2.299943 1.485187 2.516715 3.868986 4.783689 4.281393 0.000000 2.661154 5.265484 5.536059 3.103156 5.381982 4.429207 3.162266 2.575073 1.406192 5.236269 6.758739 4.644079 0.000000 8.956590 4.911919 7.218558 4.386667 2.450356 3.778078 5.744029 6.888385 7.165329 1.407340 2.833656 6.071906 6.511890 0.000000 9.862175 4.243939 6.578577 4.950620 2.450197 3.787586 5.979967 7.332163 8.040343 2.832251 1.409302 5.687602 7.785157 2.453057 0.000000 10.001178 5.106141 7.481021 5.204136 2.829224 4.286498 6.438528 7.704478 8.180684 2.448198 2.449012 6.453341 7.683483 1.417190 1.415245 0.000000 2.644660 6.694088 6.841105 4.516004 6.704031 5.834316 4.554608 3.771092 2.376191 6.392365 8.104228 6.024273 1.429075 7.571448 9.058702 8.829663 0.000000 1.782428 7.338043 7.033009 5.365035 7.730208 6.692520 5.050533 3.950997 2.557212 7.584664 9.089010 6.425934 2.362932 8.826833 10.144820 10.032814 1.394095 0.000000 2.924387 4.048244 2.777623 3.442577 5.723482 4.277755 2.101640 1.098206 2.181339 6.420421 6.674572 2.660686 3.516497 7.823158 8.033680 8.539340 4.540348 4.418049 0.000000 6.824162 4.102333 6.061694 2.649394 2.174375 2.687519 4.064301 4.994936 5.067017 1.094539 3.447112 4.826554 4.331268 2.185512 3.926602 3.448380 5.396284 6.641414 6.019246 0.000000 8.762964 2.456584 4.600267 4.045866 2.177498 2.715698 4.631792 6.013788 7.019282 3.449551 1.094104 3.916238 7.142724 3.927662 2.183812 3.446328 8.540345 9.402946 6.495622 4.341368 0.000000 3.709481 4.745840 5.481105 2.440611 4.464391 3.698187 2.975725 2.893754 2.176022 4.186438 5.872280 4.424683 1.091598 5.434135 6.813983 6.633961 2.245780 3.400563 3.965627 3.249803 6.364420 0.000000 9.309651 5.888163 8.138388 5.053863 3.443284 4.657914 6.458195 7.489422 7.577190 2.171326 3.928856 6.954789 6.745175 1.095207 3.444986 2.181489 7.646394 8.970878 8.485094 2.520262 5.022868 5.653747 0.000000 10.810552 4.880277 7.110708 5.905022 3.442526 4.670801 6.826464 8.201591 8.999462 3.927363 2.172052 6.351652 8.818305 3.445375 1.095116 2.179923 10.114772 11.171185 8.826014 5.021715 2.515637 7.869013 4.349630 0.000000 11.035138 6.174386 8.548492 6.280224 3.924811 5.382078 7.530516 8.786594 9.221478 3.439409 3.440485 7.539332 8.659030 2.181876 2.180411 1.095586 9.749215 10.990628 9.631840 4.354814 4.352149 7.591592 2.511904 2.510756 0.000000 3.695823 7.375436 7.763116 5.098995 7.045789 6.366628 5.377294 4.751444 3.405786 6.516340 8.467225 6.862219 2.229019 7.561484 9.289983 8.895286 1.092332 2.186207 5.585747 5.454003 9.018689 2.668676 7.478804 10.371468 9.738621 0.000000 2.500391 8.421151 8.032011 6.450401 8.797031 7.778839 6.124919 4.982159 3.618899 8.597974 10.164650 7.478933 3.416494 9.805101 11.200055 11.043129 2.242271 1.088771 5.348557 7.624538 10.490445 4.414504 9.886993 12.234733 11.979351 2.665260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7532344 0.1807391 0.1457632</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7294 LenP2D= 23740.</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= 206 RedAO= T EigKep= 9.67D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">-1140.69528000279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.59566923114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099610771651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.96124421263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365574981489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.92600152779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035242684837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.04811557890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122114051112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.07970170839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031586129488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08093534133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001233632941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08129156105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356219717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08134374622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052185169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08134760298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003856767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139517965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047576665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139486488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000314769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139531240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139548807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139551473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139551625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139551638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139551638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.08139551639</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">-1141.08139552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.137385008884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.167948265399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.644252349168e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   939524096 MDV=   712072532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072532 LenY=   712029655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.05768463e-02 -1.79702731e+00 3.56662730e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035388667 0.034568553 -0.000466349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015646141 -0.005013901 -0.000001952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025577530 0.077087477 -0.001365688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014738846 -0.010911339 0.000304322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015831045 0.002895030 0.000037098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003551641 0.009752005 -0.000205711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042949728 0.001731543 -0.000318247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028048957 0.001829529 0.000139069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013298842 0.016201247 -0.000409016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006668106 -0.008765326 0.000220844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001895831 0.012911165 -0.000270810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007097670 -0.063539603 0.001216368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360288 -0.036263232 0.000674184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222801 -0.010320806 0.000223489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007779110 0.006127965 -0.000171139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011590779 -0.004767941 0.000026810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031448681 -0.010648165 0.000016814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014017074 -0.004218909 0.000193410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005115199 -0.001254021 -0.000004125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002007596 0.000600085 0.000001082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623762 -0.000294252 0.000009832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002765842 0.003339249 -0.000076723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166743 -0.003879777 0.000071210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084907 0.001969722 -0.000058093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003330095 -0.001815078 0.000015306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707186 -0.006601584 0.000134652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007249929 -0.000719636 0.000063364</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077087477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015987796</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">-1141.09579410056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580316115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009060593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09579985615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003305003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580372036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003864208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580378787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580379948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580380162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580380193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580380196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580380196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1141.09580380</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">1.136500490696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.141883061592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.631765403341e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   939524096 MDV=   712072532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072532 LenY=   712029655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1047.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:05:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.302244 -0.275987 -0.129877 -0.081658 0.300079 0.102608 0.121812 -0.285578 -0.110894 -0.379605 -0.328756 0.076665 -0.313525 -0.223970 -0.232069 -0.229065 -0.153980 -0.531582 0.265876 0.262939 0.279632 0.312258 0.237230 0.238811 0.238195 0.256126 0.282074</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74107 1.22730 0.97834 1.00675 1.09589 0.86025 1.79365 1.79558 1.80602 0.21097 0.21042 0.20969 0.64632 0.67369 0.79571 0.40306 0.43924 0.84175 1.13249 0.85913 0.96078 0.91288 1.11994 1.04175 1.22965 0.32011 0.22490 0.47194 1.13255 0.85911 0.98283 0.84926 1.27216 1.07430 1.02172 0.41171 0.20845 0.35885 1.15977 0.83023 0.88394 0.78418 0.92023 1.10714 0.89613 -0.07002 0.27687 0.30466 1.17432 0.81386 0.75353 0.47089 0.89943 0.92358 0.79942 -0.14298 -0.20746 0.22464 1.17452 0.81378 0.79134 0.36072 0.94965 0.75711 0.79217 -0.03245 0.07330 0.20300 1.17431 0.81401 0.75801 0.38852 0.92270 0.83359 0.84950 -0.13203 0.03378 0.24440 1.17436 0.81392 0.75243 0.60023 0.92971 0.94925 0.73141 0.02734 0.09092 0.20382 1.17442 0.81391 0.74538 0.63899 0.80708 0.93842 0.83726 -0.05835 -0.09237 0.29149 1.17439 0.81399 0.75490 0.56573 0.95304 0.91290 0.73909 0.13705 0.09333 0.22296 1.17439 0.81400 0.75464 0.56079 0.91028 0.95923 0.73668 0.00973 0.18258 0.22608 1.17462 0.81383 0.80078 0.25579 0.78317 0.91230 0.75266 0.17201 0.07231 0.17161 1.17440 0.81402 0.75695 0.56194 0.96528 0.88751 0.75173 0.14082 0.03001 0.20973 1.17441 0.81413 0.75511 0.52532 0.91115 0.94351 0.75186 -0.05525 0.15705 0.24430 1.17441 0.81414 0.75480 0.53353 0.93802 0.91831 0.75047 0.11337 -0.01159 0.24259 1.17445 0.81414 0.75930 0.53050 0.93597 0.92039 0.73569 0.10574 0.01350 0.23741 1.17441 0.81417 0.75804 0.47235 0.88652 0.94601 0.77838 -0.05658 0.12996 0.23869 1.17446 0.81414 0.76161 0.64598 0.97090 0.81701 0.79695 0.17487 0.05277 0.29926 0.50818 0.22227 0.51218 0.22627 0.51137 0.21457 0.50383 0.18457 0.51522 0.25120 0.51511 0.24980 0.51514 0.24987 0.51023 0.23702 0.50629 0.22090</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.264313 -0.273561 -0.170938 -0.093111 0.290781 0.116849 0.113223 -0.273383 -0.096230 -0.367383 -0.328417 0.090913 -0.292397 -0.221603 -0.228043 -0.227096 -0.141946 -0.507941 0.269554 0.261546 0.274054 0.311599 0.233574 0.235090 0.234996 0.252743 0.272814</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">4.49097141e-02 -1.99013039e+00 3.93617802e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1141 -5.0584 0.1000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0607</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7183 -113.6351 -115.8978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3369 0.2938 -0.2136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.6988 -10.2181 -12.4807 -3.3369 0.2938 -0.2136</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-114.8283 -98.2976 -11.1380 -32.8801 -49.5961 -1.6459 -36.5812 11.3531 -1.0090 -0.5498</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6322.4127 -1927.5773 -128.4387 -183.5652 -13.0249 -38.6931 15.1075 -29.0080 18.1871 -1333.5932 -1401.8945 -333.9699 -3.8795 -6.4147 1.2806</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">-1141.0958038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.738E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.498E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.8760018,-7.5968961,-9.2791056,-2.4809031,0.2184055,-0.1588057</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0449097 -1.9901304 0.0393618</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="5.00482172"
                        y3="0.10317368"
                        z3="0.05624547">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003107 -0.000214143 -0.000012752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000498201 -0.000747095 0.000048445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000405546 -0.000750796 0.000050476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000155665 -0.000172412 -0.000005699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035835 -0.000167586 0.000005157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000110767 0.000796400 -0.000021205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000114926 -0.000165349 0.000044741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000091695 0.000078219 0.000008817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026867 -0.000061474 0.000011227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031124 0.000062549 -0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039689 0.000025407 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.001100043 0.001129342 -0.000133233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000072577 0.000096542 -0.000009545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014672 -0.000026779 0.000001507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045380 0.000003032 -0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000069 0.000009159 0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000086773 -0.000136450 -0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000033800 0.000336064 0.000006493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000060741 -0.000011918 -0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003979 -0.000010676 0.000001230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006438 -0.000004227 -0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002095 -0.000036688 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005764 -0.000005609 0.000002034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003668 0.000005242 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007719 -0.000008157 0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000051147 0.000002415 0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002157 -0.000025011 0.000003666</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.18404801"
                        y3="1.99111854"
                        z3="-0.01834862"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.54332783"
                        y3="3.62092966"
                        z3="-0.03928626"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.09271074"
                        y3="0.04965839"
                        z3="0.02863336"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.40406467"
                        y3="-0.14659242"
                        z3="0.01590287"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.13301805"
                        y3="0.56628244"
                        z3="0.01035796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.98510285"
                        y3="1.14956836"
                        z3="0.01243708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3702777"
                        y3="1.11206202"
                        z3="0.02149493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1856266"
                        y3="-0.06338542"
                        z3="0.04964819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40984603"
                        y3="-1.56973302"
                        z3="0.04429587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.63474833"
                        y3="0.56665111"
                        z3="-0.00680831"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.22283592"
                        y3="2.4238699"
                        z3="-0.01733697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82424926"
                        y3="-1.42210708"
                        z3="0.07530197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6326202"
                        y3="-2.26643927"
                        z3="0.0497729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.85419369"
                        y3="-0.1397854"
                        z3="-0.00110367"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.85793809"
                        y3="-1.55474321"
                        z3="0.02715698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.93849837"
                        y3="-2.31660172"
                        z3="0.09948711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17398776"
                        y3="-1.67082627"
                        z3="0.09306745"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86283431"
                        y3="2.09347618"
                        z3="0.00502259"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.45336673"
                        y3="-2.10158532"
                        z3="0.0615248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.61824918"
                        y3="1.66041526"
                        z3="-0.02853334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.77381089"
                        y3="-1.71903352"
                        z3="0.07567717"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63612379"
                        y3="-3.3614239"
                        z3="0.07153727"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.80111467"
                        y3="0.41004328"
                        z3="-0.01863882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.80807722"
                        y3="-2.10020261"
                        z3="0.0315022"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84239286"
                        y3="-3.40448617"
                        z3="0.12095457"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.17103185"
                        y3="-2.10800446"
                        z3="0.10723724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.2202999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9NO2S)]</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="5.00482"
                        y3="0.10317"
                        z3="0.05625"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.18405"
                        y3="1.99112"
                        z3="-0.01835"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.54333"
                        y3="3.62093"
                        z3="-0.03929"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.09271"
                        y3="0.04966"
                        z3="0.02863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.40407"
                        y3="-0.14659"
                        z3="0.0159"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.13302"
                        y3="0.56628"
                        z3="0.01036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9851"
                        y3="1.14957"
                        z3="0.01244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.37028"
                        y3="1.11206"
                        z3="0.0215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.18563"
                        y3="-0.06339"
                        z3="0.04965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40985"
                        y3="-1.56973"
                        z3="0.0443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.63475"
                        y3="0.56665"
                        z3="-0.00681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.22284"
                        y3="2.42387"
                        z3="-0.01734"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82425"
                        y3="-1.42211"
                        z3="0.0753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.63262"
                        y3="-2.26644"
                        z3="0.04977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.85419"
                        y3="-0.13979"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.85794"
                        y3="-1.55474"
                        z3="0.02716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9385"
                        y3="-2.3166"
                        z3="0.09949"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17399"
                        y3="-1.67083"
                        z3="0.09307"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86283"
                        y3="2.09348"
                        z3="0.00502"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.45337"
                        y3="-2.10159"
                        z3="0.06153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.61825"
                        y3="1.66042"
                        z3="-0.02853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.77381"
                        y3="-1.71903"
                        z3="0.07568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63612"
                        y3="-3.36142"
                        z3="0.07154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.80112"
                        y3="0.41004"
                        z3="-0.01864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.80808"
                        y3="-2.1002"
                        z3="0.0315"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84239"
                        y3="-3.40449"
                        z3="0.12096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.17103"
                        y3="-2.1080"
                        z3="0.10724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C14H9NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.2202999999999</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/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/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-11035.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=000291815-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.001130 0.000250 0.010131 0.003719</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.429961e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1232.5213067881</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="5.004822"
                                 y3="0.103174"
                                 z3="0.056245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.184048"
                                 y3="1.991119"
                                 z3="-0.018349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.543328"
                                 y3="3.62093"
                                 z3="-0.039286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.092711"
                                 y3="0.049658"
                                 z3="0.028633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.404065"
                                 y3="-0.146592"
                                 z3="0.015903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.133018"
                                 y3="0.566282"
                                 z3="0.010358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.985103"
                                 y3="1.149568"
                                 z3="0.012437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.370278"
                                 y3="1.112062"
                                 z3="0.021495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.185627"
                                 y3="-0.063385"
                                 z3="0.049648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.409846"
                                 y3="-1.569733"
                                 z3="0.044296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.634748"
                                 y3="0.566651"
                                 z3="-0.006808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.222836"
                                 y3="2.42387"
                                 z3="-0.017337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.824249"
                                 y3="-1.422107"
                                 z3="0.075302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.63262"
                                 y3="-2.266439"
                                 z3="0.049773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.854194"
                                 y3="-0.139785"
                                 z3="-0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.857938"
                                 y3="-1.554743"
                                 z3="0.027157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.938498"
                                 y3="-2.316602"
                                 z3="0.099487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.173988"
                                 y3="-1.670826"
                                 z3="0.093067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.862834"
                                 y3="2.093476"
                                 z3="0.005023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.453367"
                                 y3="-2.101585"
                                 z3="0.061525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.618249"
                                 y3="1.660415"
                                 z3="-0.028533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.773811"
                                 y3="-1.719034"
                                 z3="0.075677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.636124"
                                 y3="-3.361424"
                                 z3="0.071537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.801115"
                                 y3="0.410043"
                                 z3="-0.018639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.808077"
                                 y3="-2.100203"
                                 z3="0.031502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.842393"
                                 y3="-3.404486"
                                 z3="0.120955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.171032"
                                 y3="-2.108004"
                                 z3="0.107237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.2202999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.470859 0.000000 5.682311 2.374984 0.000000 4.912480 2.324132 3.600229 0.000000 7.413206 2.461590 4.783764 2.504509 0.000000 6.155457 1.426039 3.484749 1.330280 1.457320 0.000000 4.153914 2.326880 2.511070 1.416484 3.628568 2.196967 0.000000 2.821327 3.661634 3.104168 2.513178 4.937468 3.545572 1.385712 0.000000 1.826816 4.829044 4.534736 3.095052 5.590413 4.364484 2.512956 1.430826 0.000000 7.601057 3.766454 5.972538 2.980850 1.423436 2.488775 4.349861 5.481070 5.794690 0.000000 8.652223 2.834638 5.175519 3.763308 1.422607 2.501789 4.656521 6.029810 6.849646 2.463155 0.000000 5.315866 1.471936 1.239415 2.378220 3.675458 2.299944 1.485188 2.516715 3.868986 4.783689 4.281393 0.000000 2.661155 5.265485 5.536059 3.103155 5.381982 4.429207 3.162265 2.575072 1.406193 5.236268 6.758738 4.644079 0.000000 8.956590 4.911919 7.218559 4.386667 2.450356 3.778078 5.744029 6.888385 7.165329 1.407340 2.833656 6.071906 6.511890 0.000000 9.862176 4.243939 6.578577 4.950620 2.450197 3.787587 5.979967 7.332164 8.040344 2.832252 1.409302 5.687603 7.785157 2.453057 0.000000 10.001178 5.106141 7.481021 5.204136 2.829224 4.286497 6.438528 7.704478 8.180684 2.448198 2.449012 6.453341 7.683483 1.417190 1.415245 0.000000 2.644661 6.694089 6.841105 4.516003 6.704031 5.834316 4.554608 3.771092 2.376191 6.392365 8.104227 6.024273 1.429076 7.571447 9.058702 8.829663 0.000000 1.782428 7.338043 7.033009 5.365034 7.730209 6.692520 5.050533 3.950997 2.557212 7.584665 9.089010 6.425934 2.362933 8.826833 10.144821 10.032814 1.394096 0.000000 2.924387 4.048244 2.777623 3.442576 5.723482 4.277754 2.101640 1.098206 2.181338 6.420420 6.674572 2.660686 3.516497 7.823157 8.033680 8.539339 4.540348 4.418049 0.000000 6.824163 4.102333 6.061694 2.649393 2.174375 2.687519 4.064301 4.994936 5.067017 1.094539 3.447111 4.826553 4.331268 2.185511 3.926602 3.448379 5.396284 6.641414 6.019246 0.000000 8.762964 2.456584 4.600267 4.045866 2.177497 2.715697 4.631792 6.013788 7.019283 3.449550 1.094104 3.916238 7.142724 3.927661 2.183811 3.446327 8.540344 9.402946 6.495622 4.341367 0.000000 3.709481 4.745841 5.481106 2.440611 4.464392 3.698187 2.975725 2.893754 2.176023 4.186438 5.872280 4.424684 1.091598 5.434135 6.813984 6.633961 2.245779 3.400563 3.965627 3.249804 6.364420 0.000000 9.309652 5.888164 8.138389 5.053863 3.443285 4.657913 6.458195 7.489422 7.577191 2.171326 3.928856 6.954790 6.745175 1.095207 3.444986 2.181489 7.646393 8.970878 8.485094 2.520262 5.022868 5.653747 0.000000 10.810553 4.880278 7.110709 5.905023 3.442526 4.670801 6.826465 8.201592 8.999463 3.927363 2.172052 6.351652 8.818305 3.445375 1.095115 2.179923 10.114772 11.171185 8.826014 5.021714 2.515637 7.869013 4.349630 0.000000 11.035138 6.174386 8.548492 6.280224 3.924810 5.382078 7.530516 8.786594 9.221479 3.439409 3.440485 7.539332 8.659029 2.181876 2.180412 1.095586 9.749214 10.990628 9.631840 4.354814 4.352149 7.591592 2.511904 2.510756 0.000000 3.695823 7.375437 7.763116 5.098995 7.045789 6.366627 5.377294 4.751444 3.405787 6.516340 8.467224 6.862219 2.229019 7.561484 9.289984 8.895286 1.092332 2.186207 5.585746 5.454004 9.018689 2.668676 7.478804 10.371469 9.738620 0.000000 2.500391 8.421151 8.032011 6.450401 8.797032 7.778839 6.124918 4.982159 3.618899 8.597974 10.164650 7.478933 3.416494 9.805101 11.200055 11.043129 2.242271 1.088771 5.348556 7.624539 10.490445 4.414504 9.886994 12.234734 11.979351 2.665260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9NO2S</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="4.66724"
                                 y3="0.066903"
                                 z3="-0.001491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.520381"
                                 y3="1.960405"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.208203"
                                 y3="3.589068"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.244991"
                                 y3="0.017477"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.741962"
                                 y3="-0.176688"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.470374"
                                 y3="0.535242"
                                 z3="0.000555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.648209"
                                 y3="1.11685"
                                 z3="0.000701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.033382"
                                 y3="1.078176"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8479"
                                 y3="-0.098184"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.748765"
                                 y3="-1.600107"
                                 z3="0.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.972161"
                                 y3="0.53775"
                                 z3="-0.000777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.113154"
                                 y3="2.392039"
                                 z3="0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.485544"
                                 y3="-1.456888"
                                 z3="0.001376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.972068"
                                 y3="-2.295906"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.192143"
                                 y3="-0.167784"
                                 z3="-0.001246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.196903"
                                 y3="-1.583021"
                                 z3="-0.000777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.599168"
                                 y3="-2.352487"
                                 z3="0.000927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.835137"
                                 y3="-1.7076"
                                 z3="-0.000613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.526652"
                                 y3="2.059369"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.792646"
                                 y3="-2.132884"
                                 z3="0.001302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.954877"
                                 y3="1.631717"
                                 z3="-0.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.434879"
                                 y3="-1.753008"
                                 z3="0.002559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.976359"
                                 y3="-3.391104"
                                 z3="0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.138691"
                                 y3="0.382965"
                                 z3="-0.001982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.147456"
                                 y3="-2.127776"
                                 z3="-0.001144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.502282"
                                 y3="-3.440514"
                                 z3="0.001617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.831882"
                                 y3="-2.145689"
                                 z3="-0.001345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.2202999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7532344 0.1807391 0.1457631</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= 8515 NPrTT= 43769 LenC2= 7294 LenP2D= 23740.</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= 206 RedAO= T EigKep= 9.67D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">-1140.71845694281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.82807348411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109616541303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.90637568861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078302204499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.12008790855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.786287780062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.03281397321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.912726064669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.07724557446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044431601245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09338648209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016140907632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09546743297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002080950881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09570759499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240162015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09574176488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034169887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09574559310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003828230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580253168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056938574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580236645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580262949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580281508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580289544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580289741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580289750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580289758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.09580289760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1141.09580290</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136500491123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.141882959722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.631765358913e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148720 IEndB=      148720 NGot=   939524096 MDV=   712072196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072196 LenY=   712029319</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523616 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=231746227.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 2.50D+03 4.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 5.23D+02 4.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 2.96D+00 1.78D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 3.45D-03 9.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 1.26D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 2.83D-10 1.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 3.03D-14 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 84 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 233.68 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">416.269 -23.423 218.489 -0.007 -0.027 66.274</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">960.123 -152.205 554.236 -0.044 -0.094 98.409</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">PT1549.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:12:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-88.13731 -18.82741 -18.77788 -14.01918 -10.03790 -10.01299 -9.96380 -9.96148 -9.95424 -9.95043 -9.94179 -9.93278 -9.92844 -9.92657 -9.92557 -9.92463 -9.92390 -9.92308 -7.73890 -5.76064 -5.75594 -5.75072 -1.03387 -0.96837 -0.86635 -0.82722 -0.79876 -0.74819 -0.71678 -0.69319 -0.69273 -0.67340 -0.62796 -0.58158 -0.57105 -0.54191 -0.53893 -0.52061 -0.50125 -0.48525 -0.47402 -0.44348 -0.43264 -0.42038 -0.41207 -0.40024 -0.39706 -0.39058 -0.38797 -0.37674 -0.36425 -0.35826 -0.35376 -0.35078 -0.32853 -0.32848 -0.32464 -0.31697 -0.31223 -0.26937 -0.26565 -0.24891 -0.24721 -0.24405 -0.23311 -0.20205</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.13263 -0.08129 -0.05364 -0.04813 -0.02278 -0.00763 0.00961 0.03356 0.05960 0.06532 0.08756 0.09707 0.10112 0.10852 0.11316 0.12181 0.12524 0.13114 0.13372 0.15352 0.15842 0.16744 0.18432 0.19686 0.20612 0.21235 0.22654 0.23429 0.23719 0.24675 0.25727 0.25739 0.26184 0.26397 0.27234 0.27347 0.29224 0.29753 0.30146 0.30983 0.31978 0.32040 0.32825 0.33445 0.34725 0.34789 0.35275 0.35987 0.36253 0.36899 0.37542 0.37693 0.38884 0.39260 0.39526 0.40076 0.41051 0.41208 0.42122 0.42215 0.44034 0.44911 0.45671 0.47061 0.48113 0.48921 0.49017 0.50389 0.51796 0.54255 0.55748 0.56959 0.57152 0.58953 0.60081 0.60934 0.62038 0.62544 0.63696 0.64970 0.65862 0.68892 0.69399 0.73014 0.73345 0.76628 0.77719 0.78669 0.80100 0.85715 0.86063 0.87619 0.88598 0.89192 0.92622 0.93530 0.94874 0.96932 0.97355 0.98629 1.01032 1.03870 1.05777 1.06173 1.11586 1.12322 1.12996 1.17185 1.20054 1.25940 1.27871 1.31262 1.34194 1.40895 1.46210 1.47553 1.67750 1.74322 5.06846 5.09553 5.20951 7.42720 22.25544 22.37854 22.42998 22.46916 22.48480 22.53849 22.55086 22.58386 22.60184 22.66442 22.66932 22.69053 22.72681 22.76023 31.54279 41.51674 41.52372 191.68978</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.264313 -0.273563 -0.170938 -0.093112 0.290786 0.116849 0.113230 -0.273382 -0.096230 -0.367388 -0.328419 0.090911 -0.292400 -0.221605 -0.228044 -0.227095 -0.141950 -0.507937 0.269554 0.261546 0.274056 0.311599 0.233575 0.235091 0.234996 0.252744 0.272814</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.264313 -0.273563 -0.170938 -0.093112 0.290786 0.116849 0.113230 -0.003828 -0.096230 -0.105842 -0.054363 0.090911 0.019199 0.011970 0.007047 0.007901 0.110794 -0.235123</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">4.34723520e-02 -1.99055328e+00 -4.45304656e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.16268678e+02 -2.34234970e+01 2.18488756e+02 -6.87409044e-03 -2.68134058e-02 6.62736899e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8771 -5.2072 -1.8272 -0.0009 0.0013 0.0013 37.7011 42.6241 51.6485</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">37.6888 42.6111 51.6484 84.6175 97.0440 131.1480 186.7365 209.6778 212.2416 229.4378 287.7393 314.8684 401.0273 401.8411 432.5094 471.9759 533.9004 539.5492 592.1660 596.9878 611.5092 643.9214 663.2276 678.7253 694.0346 695.8866 713.5108 730.8424 732.2684 786.7823 790.8047 825.4933 840.6076 857.7453 860.7809 917.3352 924.4528 938.6807 947.3815 988.3202 992.5173 1006.9153 1017.3576 1037.4290 1050.0347 1081.8641 1089.1637 1110.6700 1174.9287 1179.8572 1187.2078 1247.9270 1271.7943 1320.2871 1357.4073 1367.9290 1388.5003 1437.5373 1447.0569 1464.8031 1520.7150 1526.5397 1583.5201 1608.4709 1638.8329 1708.9901 3121.3563 3132.8504 3144.6023 3157.2139 3167.5869 3176.1295 3180.1789 3198.3929 3237.2563</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.0599 6.3713 6.0666 7.9395 5.7160 5.7960 9.3246 6.0705 7.6491 11.3361 4.5409 7.3442 7.9221 2.8255 4.7367 4.1135 4.3916 10.1860 3.3681 10.2986 6.5514 10.3105 7.1985 6.7464 7.2674 1.6978 1.1733 9.1839 6.8466 1.9820 8.2928 4.8437 10.2590 1.2718 1.2511 1.4309 8.0429 1.3810 1.4207 6.2439 1.3861 1.3331 3.2237 1.9066 2.5024 1.2961 1.5944 1.9643 1.0611 2.8479 1.2588 1.4463 4.3501 1.3649 2.2814 2.3081 8.2606 2.3689 5.6005 2.5211 5.8992 6.1688 6.1406 6.1816 8.7829 12.9158 1.0896 1.0855 1.0889 1.0934 1.0966 1.1002 1.0900 1.0983 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0034 0.0068 0.0095 0.0335 0.0317 0.0587 0.1916 0.1572 0.2030 0.3516 0.2215 0.4290 0.7507 0.2688 0.5221 0.5399 0.7376 1.7471 0.6959 2.1625 1.4434 2.5188 1.8656 1.8311 2.0625 0.4844 0.3519 2.8902 2.1630 0.7229 3.0555 1.9447 4.2711 0.5513 0.5462 0.7094 4.0498 0.7169 0.7513 3.5934 0.8045 0.7963 1.9659 1.2090 1.6256 0.8938 1.1144 1.4277 0.8630 2.3358 1.0453 1.3271 4.1456 1.4018 2.4767 2.5447 9.3832 2.8843 6.9095 3.1872 8.0379 8.4696 9.0721 9.4227 13.8982 22.2254 6.2544 6.2774 6.3444 6.4216 6.4824 6.5389 6.4952 6.6194 6.7901</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.3820 0.0010 0.1337 0.0898 0.0557 0.2781 0.4955 0.5983 0.2380 1.7227 6.0153 4.0234 0.5381 0.0000 5.2918 2.7858 0.8878 20.9993 6.3610 0.0690 1.6774 4.1443 2.5905 22.3438 8.2480 61.2935 107.6326 158.9484 0.6635 40.6390 47.4032 31.3558 16.8555 13.5191 2.6441 10.6747 20.8006 2.1588 5.4393 1.3126 0.0122 0.2888 22.7868 45.9389 13.0402 8.2582 2.7298 20.4801 1.5028 160.2782 5.1817 10.5373 94.3554 10.1389 30.7571 8.6216 2.5228 34.6496 133.8768 101.9571 24.3977 74.4493 3.5107 35.1223 274.7869 431.0650 3.7450 0.2801 9.4006 20.2594 13.1039 21.4399 4.2927 7.6183 0.7723</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                             units="nonsi:hartree">-1140.889783</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1140.947903</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        id="a21"
                        x3="-3.618249"
                        y3="1.660415"
                        z3="-0.028533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.773811"
                        y3="-1.719034"
                        z3="0.075677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.636124"
                        y3="-3.361424"
                        z3="0.071537"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.801115"
                        y3="0.410043"
                        z3="-0.018639"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.808077"
                        y3="-2.100203"
                        z3="0.031502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.842393"
                        y3="-3.404486"
                        z3="0.120955"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.171032"
                        y3="-2.108004"
                        z3="0.107237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.2202999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,17,10,11,13,18,8,5,9,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s4s5;s4;s7;s1s8;s5;s5;s2s3s7;s9;s10;s11;s14s15;s13;s1s17;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
