<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-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="-2.04177"
                        y3="-2.60072"
                        z3="0.6913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.97793"
                        y3="1.28399"
                        z3="1.85687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.38994"
                        y3="1.82302"
                        z3="0.02638"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.99505"
                        y3="-3.55875"
                        z3="0.1791"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.62814"
                        y3="-2.64655"
                        z3="2.06327"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.84328"
                        y3="3.03637"
                        z3="-1.43337"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.21098"
                        y3="3.87312"
                        z3="-0.28375"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.66917"
                        y3="-2.87871"
                        z3="-0.34872"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.33047"
                        y3="-1.97413"
                        z3="-0.1833"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.85636"
                        y3="2.93895"
                        z3="-0.72529"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63558"
                        y3="0.5146"
                        z3="0.75325"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.55542"
                        y3="-0.99241"
                        z3="0.28092"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.48417"
                        y3="0.84031"
                        z3="-0.34797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.50939"
                        y3="-1.07401"
                        z3="-0.6011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.64438"
                        y3="-0.43373"
                        z3="0.66121"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.35986"
                        y3="0.22211"
                        z3="-1.57198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.34394"
                        y3="-0.75436"
                        z3="-1.67732"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.69445"
                        y3="-0.82367"
                        z3="-0.51307"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8391"
                        y3="0.11073"
                        z3="0.75046"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0969"
                        y3="2.13012"
                        z3="1.4300"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.40098"
                        y3="1.56206"
                        z3="-0.37095"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.12804"
                        y3="0.46231"
                        z3="-0.84559"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.26076"
                        y3="1.4054"
                        z3="0.42425"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.47623"
                        y3="-2.11355"
                        z3="-0.79252"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.9986"
                        y3="-0.68911"
                        z3="1.49905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.00279"
                        y3="0.46684"
                        z3="-2.41291"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.21602"
                        y3="-1.2602"
                        z3="-2.63429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.25392"
                        y3="-1.6976"
                        z3="-0.87462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94305"
                        y3="-0.02627"
                        z3="1.37051"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.97606"
                        y3="1.85262"
                        z3="2.02637"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.76816"
                        y3="3.17626"
                        z3="1.48472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.54551"
                        y3="-3.74931"
                        z3="-0.88609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.01841"
                        y3="0.61649"
                        z3="-1.46573"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.71052"
                        y3="2.28366"
                        z3="0.78162"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.76036"
                        y3="-2.94147"
                        z3="-1.4567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.2312999999998</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/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/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-6465.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=000229197.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 2 3 3 6 7 8 8 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 5 8 12 11 20 13 20 10 10 9 32 24 21 13 15 18 19 16 15 17 24 25 17 26 27 22 28 23 29 30 31 22 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4453 1.4337 1.7444 1.7375 1.3882 1.4664 1.3879 1.4664 1.2186 1.2183 1.3583 1.0305 1.3051 1.4929 1.4279 1.3749 1.3987 1.3966 1.3769 1.4218 1.3989 1.4781 1.0882 1.413 1.0865 1.09 1.3973 1.0988 1.4001 1.0982 1.098 1.0979 1.4012 1.3989 1.0959 1.0963 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 4 5 5 8 11 13 1 1 9 8 6 6 7 2 2 13 1 1 18 3 3 11 15 15 17 11 11 14 13 13 17 14 14 16 12 12 22 12 12 23 2 2 2 3 3 30 10 10 22 18 18 21 19 19 21 9 9 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 8 12 8 12 12 20 20 9 32 32 24 7 21 21 13 15 15 18 19 19 11 16 16 17 24 24 14 25 25 17 26 26 16 27 27 22 28 28 23 29 29 3 30 31 30 31 31 22 23 23 21 33 33 21 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.5462 101.658 109.5652 109.781 109.9316 103.8457 106.0549 106.0239 113.6007 122.6793 122.5347 121.2051 125.3351 117.3034 117.3615 109.8851 127.828 122.2869 119.1107 120.007 120.8808 109.959 128.0677 121.9732 121.5657 119.8712 118.5603 116.0079 122.5577 121.434 116.196 122.2427 121.5613 121.9699 119.9603 118.0688 119.9235 120.3618 119.7143 119.8398 120.6478 119.5117 108.0768 107.8823 107.8667 107.8759 107.8832 116.9675 119.0253 119.1322 121.8425 118.7328 121.081 120.1862 118.7805 120.9094 120.3101 118.5583 126.1337 115.3066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">4 4 5 5 12 12 4 4 5 5 8 8 20 20 11 11 11 20 20 13 13 13 1 32 8 8 6 6 7 7 2 2 15 15 2 2 13 13 1 1 19 19 1 1 18 18 3 3 11 11 17 17 24 24 15 15 24 24 15 15 17 17 13 13 26 26 12 12 28 28 12 12 29 29 10 10 23 23 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">8 8 8 8 8 8 12 12 12 12 12 12 11 11 20 20 20 13 13 20 20 20 9 9 24 24 21 21 21 21 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 24 24 24 24 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">9 32 9 32 9 32 18 19 18 19 18 19 13 15 3 30 31 11 16 2 30 31 24 24 14 35 22 23 22 23 3 16 3 16 14 25 14 25 22 28 22 28 23 29 23 29 17 26 17 26 11 25 11 25 16 27 16 27 9 35 9 35 14 27 14 27 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">172.1879 -19.9787 -59.0797 108.7537 58.4209 -133.7456 -3.9722 175.5798 -138.6096 40.9424 103.9944 -76.4536 -0.1699 179.8379 0.1645 -116.2332 116.5626 -0.0067 -179.9019 -0.0969 116.305 -116.4842 173.4586 5.6052 178.2673 -1.2867 -0.8636 179.0931 179.1711 -0.8722 0.1149 -179.9824 -179.8924 0.0103 179.8711 -0.3361 -0.1203 179.6725 179.5547 -0.2101 0.0067 -179.7581 -179.6187 0.6887 -0.0747 -179.7673 179.8754 -0.1458 -0.0085 179.9704 0.2365 -179.5588 179.6213 -0.174 -0.2493 -179.8762 -179.6419 0.7312 35.8603 -144.5381 -144.7365 34.865 0.1263 179.76 -179.8527 -0.219 0.0868 -179.9465 179.8531 -0.1802 0.0468 -179.8742 179.7429 -0.1781 179.8396 -0.1274 -0.1159 179.9171 -179.9065 0.015 0.049 179.9705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 14535 NPrTT= 75227 LenC2= 11736 LenP2D= 36451.</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= 270 RedAO= T EigKep= 5.23D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 26 out of a maximum of 189</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="99">0.00007 0.00190 0.00463 0.00589 0.00852 0.01211 0.01616 0.01690 0.01790 0.01809 0.01939 0.02004 0.02025 0.02041 0.02074 0.02089 0.02095 0.02101 0.02107 0.02114 0.02118 0.02131 0.02193 0.02205 0.02264 0.03321 0.04639 0.06048 0.07460 0.09130 0.10005 0.10344 0.10974 0.11527 0.11794 0.12347 0.12659 0.15897 0.15947 0.15957 0.15997 0.15999 0.16004 0.16018 0.16231 0.17745 0.20789 0.21839 0.21999 0.22188 0.22420 0.23072 0.23677 0.24165 0.24275 0.24647 0.24951 0.24999 0.25003 0.25017 0.25660 0.27499 0.28181 0.30412 0.32761 0.33750 0.33818 0.33880 0.33914 0.34105 0.34150 0.34471 0.34877 0.35013 0.35159 0.35312 0.35490 0.38079 0.39918 0.40768 0.41889 0.42040 0.43319 0.43507 0.44770 0.45170 0.45664 0.45876 0.45968 0.47126 0.48157 0.48722 0.50186 0.56618 0.59218 0.68180 0.92954 0.96091 1.94134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00873535D-07.</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">0.00133668 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00007931 0.00007930 0.00007930</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.07459 3.07450 3.71907 3.56158 2.67521 2.80704 2.66348 2.81955 2.43660 2.43644 2.59069 1.98431 2.50042 2.81728 2.67902 2.62302 2.65386 2.65313 2.64042 2.71031 2.69151 2.76188 2.06318 2.67983 2.06419 2.07098 2.66412 2.06772 2.66510 2.06730 2.08551 2.08330 2.66927 2.66798 2.06488 2.06500 2.09318 2.14373 1.79477 1.90491 1.97020 1.87600 1.72961 1.84782 1.84460 1.93677 1.82313 2.06674 2.10102 2.17131 2.05581 2.05606 1.92269 2.22514 2.13532 2.05734 2.05547 2.17010 1.93086 2.22577 2.12651 2.10106 2.11020 2.07187 2.04060 2.14433 2.09825 2.03678 2.11937 2.12704 2.12607 2.08118 2.07594 2.05593 2.10363 2.12348 2.05580 2.10013 2.12710 1.87745 1.90613 1.90532 1.89855 1.89877 1.97515 2.06827 2.06886 2.14604 2.06917 2.12595 2.08806 2.06929 2.12561 2.08828 2.11992 2.12040 2.04240 -2.97797 -0.73193 -0.63229 1.61376 1.34776 -2.68938 -0.39948 2.71798 -2.76120 0.35626 1.46940 -1.69632 -0.03051 3.12016 0.04754 -2.01022 2.10511 0.02907 -3.12243 -0.04702 2.01563 -2.10882 2.60118 0.49362 3.07299 -0.03494 -0.00336 -3.13883 3.13917 0.00369 0.00083 -3.13151 3.13390 0.00156 3.13525 -0.00740 0.00374 -3.13891 3.11971 -0.00406 0.00398 -3.11979 -3.12077 0.00220 -0.00501 3.11795 -3.13292 0.00810 -0.00224 3.13877 -0.00826 3.13436 3.12231 -0.01826 0.00787 -3.13710 -3.12293 0.01528 0.01666 3.12604 -3.13578 -0.02640 -0.00245 -3.14067 3.13973 0.00151 0.00263 -3.13917 3.12618 -0.01562 -0.00061 -3.14075 -3.12327 0.01978 3.13970 -0.00169 -0.00830 3.13349 -3.14074 -0.00057 0.00726 -3.13575</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">-0.00008 0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00003 0.00002 -0.00002 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 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00014 0.00001 0.00029 0.00002 0.00004 -0.00007 0.00004 -0.00006 -0.00004 -0.00004 -0.00010 0.00003 -0.00006 0.00014 0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00015 -0.00003 -0.00009 0.00006 -0.00006 -0.00064 -0.00061 -0.00007 -0.00013 -0.00005 0.00014 0.00003 -0.00001 -0.00001 -0.00023 0.00018 0.00002 -0.00001 0.00003 -0.00002 -0.00022 0.00018 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00055 0.00015 0.00012 0.00011 0.00017 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00012 -0.00031 -0.00011 -0.00030 -0.00011 -0.00030 0.00022 0.00019 0.00025 0.00022 0.00035 0.00032 -0.00236 -0.00181 0.00366 0.00377 0.00362 0.00220 0.00166 -0.00361 -0.00368 -0.00354 0.00037 0.00064 -0.00012 0.00004 -0.00007 -0.00006 -0.00001 0.00000 0.00009 0.00059 -0.00041 0.00008 -0.00052 -0.00052 0.00008 0.00009 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00045 0.00046 -0.00014 -0.00013 -0.00017 -0.00018 -0.00018 -0.00019 0.00011 0.00004 0.00012 0.00005 -0.00033 -0.00049 -0.00034 -0.00050 0.00005 0.00012 0.00004 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00003 0.00006 0.00005 0.00007 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00006 0.00012 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00041 -0.00037 -0.00040 -0.00035 -0.00045 -0.00040 -0.00021 -0.00021 -0.00018 -0.00019 -0.00017 -0.00018 -0.00008 -0.00001 0.00014 0.00012 0.00008 0.00010 0.00007 -0.00014 -0.00013 -0.00009 -0.00010 -0.00021 0.00003 -0.00007 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00008 -0.00005 -0.00004 -0.00004 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00001 0.00003 0.00004 0.00004 0.00002 0.00002 -0.00011 -0.00005 -0.00009 -0.00003 0.00002 0.00012 0.00000 0.00010 0.00009 0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00018 0.00007 0.00034 0.00009 0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00003 -0.00011 0.00001 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00019 0.00000 -0.00007 0.00003 -0.00010 -0.00007 -0.00006 -0.00013 -0.00001 -0.00004 0.00017 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00053 -0.00067 -0.00051 -0.00065 -0.00055 -0.00069 0.00002 -0.00003 0.00007 0.00002 0.00018 0.00014 -0.00245 -0.00183 0.00380 0.00382 0.00378 0.00231 0.00175 -0.00375 -0.00374 -0.00370 0.00027 0.00043 -0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00008 0.00061 -0.00050 0.00003 -0.00057 -0.00056 0.00012 0.00013 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00046 0.00052 -0.00016 -0.00010 -0.00013 -0.00014 -0.00016 -0.00017 0.00000 -0.00001 0.00003 0.00001 -0.00032 -0.00037 -0.00034 -0.00040 0.00014 0.00016 0.00009 0.00010 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.07441 3.07456 3.71941 3.56167 2.67527 2.80704 2.66353 2.81955 2.43657 2.43641 2.59057 1.98432 2.50038 2.81735 2.67902 2.62301 2.65386 2.65313 2.64042 2.71031 2.69150 2.76190 2.06318 2.67984 2.06420 2.07098 2.66412 2.06772 2.66511 2.06730 2.08560 2.08320 2.66926 2.66797 2.06488 2.06500 2.09319 2.14367 1.79496 1.90491 1.97013 1.87603 1.72950 1.84775 1.84454 1.93664 1.82312 2.06670 2.10119 2.17135 2.05579 2.05605 1.92266 2.22517 2.13532 2.05732 2.05548 2.17011 1.93084 2.22580 2.12650 2.10105 2.11019 2.07189 2.04062 2.14433 2.09824 2.03679 2.11938 2.12702 2.12606 2.08119 2.07593 2.05593 2.10363 2.12349 2.05580 2.10013 2.12710 1.87740 1.90616 1.90529 1.89855 1.89879 1.97517 2.06825 2.06885 2.14607 2.06916 2.12596 2.08807 2.06927 2.12562 2.08829 2.11993 2.12039 2.04240 -2.97850 -0.73260 -0.63279 1.61311 1.34720 -2.69008 -0.39947 2.71795 -2.76113 0.35629 1.46958 -1.69618 -0.03296 3.11833 0.05134 -2.00640 2.10889 0.03138 -3.12068 -0.05077 2.01189 -2.11253 2.60145 0.49405 3.07290 -0.03497 -0.00340 -3.13886 3.13912 0.00367 0.00091 -3.13090 3.13340 0.00158 3.13468 -0.00796 0.00386 -3.13878 3.11967 -0.00410 0.00398 -3.11978 -3.12075 0.00222 -0.00504 3.11793 -3.13245 0.00861 -0.00240 3.13867 -0.00839 3.13422 3.12215 -0.01843 0.00788 -3.13711 -3.12290 0.01529 0.01635 3.12567 -3.13612 -0.02680 -0.00231 -3.14051 3.13982 0.00161 0.00265 -3.13917 3.12619 -0.01563 -0.00057 -3.14074 -3.12324 0.01978 3.13970 -0.00167 -0.00831 3.13350 -3.14077 -0.00057 0.00724 -3.13574</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">0.000083 0.000012 0.006390 0.001337</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.286497e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 2 3 3 6 7 8 8 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 5 8 12 11 20 13 20 10 10 9 32 24 21 13 15 18 19 16 15 17 24 25 17 26 27 22 28 23 29 30 31 22 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.627 1.627 1.968 1.8847 1.4157 1.4854 1.4095 1.492 1.2894 1.2893 1.3709 1.0501 1.3232 1.4908 1.4177 1.388 1.4044 1.404 1.3973 1.4342 1.4243 1.4615 1.0918 1.4181 1.0923 1.0959 1.4098 1.0942 1.4103 1.094 1.1036 1.1024 1.4125 1.4118 1.0927 1.0928 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 4 5 5 8 11 13 1 1 9 8 6 6 7 2 2 13 1 1 18 3 3 11 15 15 17 11 11 14 13 13 17 14 14 16 12 12 22 12 12 23 2 2 2 3 3 30 10 10 22 18 18 21 19 19 21 9 9 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 8 12 8 12 12 20 20 9 32 32 24 7 21 21 13 15 15 18 19 19 11 16 16 17 24 24 14 25 25 17 26 26 16 27 27 22 28 28 23 29 29 3 30 31 30 31 31 22 23 23 21 33 33 21 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">122.8268 102.8325 109.1432 112.8842 107.487 99.0992 105.8722 105.6877 110.969 104.4576 118.4157 120.3797 124.407 117.7893 117.8037 110.1618 127.4914 122.3447 117.8767 117.7699 124.3376 110.6304 127.527 121.8401 120.3819 120.9056 118.7096 116.9181 122.8609 120.221 116.6987 121.4309 121.8704 121.8148 119.2426 118.9423 117.7963 120.5292 121.6664 117.7889 120.3285 121.8736 107.5702 109.213 109.1665 108.7792 108.7917 113.1679 118.5031 118.5367 122.9592 118.5546 121.8082 119.6373 118.5614 121.7888 119.6498 121.4624 121.4901 117.021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">4 4 5 5 12 12 4 4 5 5 8 8 20 20 11 11 11 20 20 13 13 13 1 32 8 8 6 6 7 7 2 2 15 15 2 2 13 13 1 1 19 19 1 1 18 18 3 3 11 11 17 17 24 24 15 15 24 24 15 15 17 17 13 13 26 26 12 12 28 28 12 12 29 29 10 10 23 23 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">8 8 8 8 8 8 12 12 12 12 12 12 11 11 20 20 20 13 13 20 20 20 9 9 24 24 21 21 21 21 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 24 24 24 24 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">9 32 9 32 9 32 18 19 18 19 18 19 13 15 3 30 31 11 16 2 30 31 24 24 14 35 22 23 22 23 3 16 3 16 14 25 14 25 22 28 22 28 23 29 23 29 17 26 17 26 11 25 11 25 16 27 16 27 9 35 9 35 14 27 14 27 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-170.6251 -41.9362 -36.2274 92.4615 77.2207 -154.0903 -22.8888 155.7286 -158.205 20.4124 84.1905 -97.1922 -1.748 178.7719 2.7236 -115.1771 120.6141 1.6658 -178.902 -2.6939 115.4872 -120.8266 149.0364 28.2825 176.0695 -2.0022 -0.1926 -179.8419 179.861 0.2116 0.0475 -179.4224 179.5592 0.0892 179.6363 -0.4243 0.2141 -179.8465 178.7462 -0.2325 0.2278 -178.7509 -178.8068 0.1258 -0.2869 178.6456 -179.5029 0.4638 -0.1284 179.8383 -0.4733 179.5856 178.8949 -1.0462 0.4511 -179.7425 -178.9308 0.8756 0.9547 179.1089 -179.6667 -1.5126 -0.1402 -179.9472 179.8932 0.0863 0.1505 -179.8614 179.1168 -0.8951 -0.035 -179.9519 -178.95 1.1331 179.8915 -0.0969 -0.4756 179.536 -179.9513 -0.0325 0.416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.04177"
                                 y3="-2.600723"
                                 z3="0.691298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.977925"
                                 y3="1.283992"
                                 z3="1.856869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.389942"
                                 y3="1.823016"
                                 z3="0.026376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.995051"
                                 y3="-3.558749"
                                 z3="0.179097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.628136"
                                 y3="-2.646552"
                                 z3="2.063275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.843282"
                                 y3="3.036369"
                                 z3="-1.433372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.210976"
                                 y3="3.873123"
                                 z3="-0.283749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.669172"
                                 y3="-2.878708"
                                 z3="-0.348723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.330474"
                                 y3="-1.97413"
                                 z3="-0.183299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.856361"
                                 y3="2.938949"
                                 z3="-0.725291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.63558"
                                 y3="0.514603"
                                 z3="0.753245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.555421"
                                 y3="-0.992411"
                                 z3="0.28092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.484168"
                                 y3="0.840308"
                                 z3="-0.347967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.509387"
                                 y3="-1.07401"
                                 z3="-0.601102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.644381"
                                 y3="-0.433731"
                                 z3="0.661205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.359859"
                                 y3="0.222114"
                                 z3="-1.571981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.343944"
                                 y3="-0.754358"
                                 z3="-1.677318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.694449"
                                 y3="-0.823672"
                                 z3="-0.513071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.839095"
                                 y3="0.110728"
                                 z3="0.750464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.096903"
                                 y3="2.130117"
                                 z3="1.430002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.400978"
                                 y3="1.562058"
                                 z3="-0.37095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.128043"
                                 y3="0.462309"
                                 z3="-0.84559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.260755"
                                 y3="1.405395"
                                 z3="0.42425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.476227"
                                 y3="-2.113554"
                                 z3="-0.792517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.9986"
                                 y3="-0.689109"
                                 z3="1.49905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.002791"
                                 y3="0.466841"
                                 z3="-2.412911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.216022"
                                 y3="-1.260195"
                                 z3="-2.634293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.253919"
                                 y3="-1.697597"
                                 z3="-0.874621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.943047"
                                 y3="-0.026272"
                                 z3="1.370514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.976062"
                                 y3="1.852619"
                                 z3="2.026371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.76816"
                                 y3="3.176255"
                                 z3="1.484717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.545511"
                                 y3="-3.749305"
                                 z3="-0.886089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.01841"
                                 y3="0.616491"
                                 z3="-1.46573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.710515"
                                 y3="2.283663"
                                 z3="0.78162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.760364"
                                 y3="-2.941473"
                                 z3="-1.456696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.2312999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.258533 0.000000 8.674211 2.373825 0.000000 1.445306 8.653869 9.964679 0.000000 1.433706 6.849796 8.566179 2.500137 0.000000 6.643756 9.576544 10.407784 7.036448 7.406706 0.000000 6.650447 7.935121 8.847311 7.449401 7.107747 2.164766 0.000000 1.744404 6.617267 7.678527 2.480073 2.606001 7.320368 7.214722 0.000000 2.604819 5.299202 6.329336 3.701549 3.055389 7.309961 6.836836 1.358278 0.000000 5.998952 8.413232 9.343684 6.616634 6.628643 1.218558 1.218262 6.644179 6.477784 0.000000 6.476218 1.388217 2.306094 7.803019 6.278199 9.112173 7.696125 5.591045 4.242008 8.012035 0.000000 1.737503 7.095790 8.433280 2.605712 2.602466 4.940058 4.941864 2.740894 3.083450 4.261513 6.389263 0.000000 7.450412 2.305307 1.387903 8.692998 7.438585 9.643760 8.271477 6.355155 5.020095 8.608780 1.427884 7.301381 0.000000 4.971336 3.709232 4.133290 6.089456 5.166323 8.464610 7.569504 3.663860 2.394251 7.526089 2.371973 5.141683 2.761965 0.000000 5.163020 2.481637 3.610266 6.465397 5.011664 8.514338 7.329880 4.239988 2.905199 7.453656 1.374876 5.243537 2.454877 1.421830 0.000000 7.353346 3.609774 2.485700 8.453159 7.569704 9.624814 8.503349 6.033458 4.794567 8.695076 2.452918 7.261502 1.376890 2.459022 2.891387 0.000000 6.166467 4.128835 3.705609 7.175914 6.503385 9.025508 8.143868 4.731081 3.577840 8.148083 2.757345 6.220440 2.368595 1.398894 2.461885 1.413038 0.000000 2.709200 8.302059 9.477453 2.906699 3.772280 4.131185 4.727179 3.660940 4.199084 3.772078 7.558033 1.398671 8.347806 6.209509 6.458463 8.190655 7.134371 0.000000 2.719659 6.036423 7.464262 3.889442 3.061139 4.727965 4.136094 3.393178 3.150488 3.774394 5.489553 1.396607 6.459295 4.705277 4.517296 6.620664 5.788471 2.431453 0.000000 8.595765 1.466375 1.466407 9.970340 8.273074 10.384001 8.660015 7.842182 6.493568 9.244481 2.281085 8.344377 2.280400 4.592064 3.630321 3.632576 4.587864 9.475667 7.255878 0.000000 4.506058 7.712892 8.803763 5.166236 5.175019 2.320038 2.320501 5.213795 5.144276 1.492903 7.202369 2.768612 7.918142 6.475665 6.449410 7.966713 7.250266 2.407910 2.409026 8.705177 0.000000 4.012072 8.584006 9.654216 4.301460 4.937210 2.735478 3.576357 4.834569 5.123791 2.494399 7.926717 2.420408 8.634853 6.817296 6.995645 8.522313 7.615946 1.397254 2.812522 9.646737 1.401198 0.000000 4.020976 6.402208 7.672410 5.024143 4.416433 3.574952 2.737492 4.635101 4.301717 2.493831 5.972312 2.420092 6.812461 5.472938 5.243939 7.015527 6.363472 2.811190 1.400134 7.461360 1.398926 2.447176 0.000000 3.849070 4.982074 5.611090 4.798432 4.251671 8.177322 7.620303 2.320593 1.305119 7.346346 3.736227 4.320117 4.239179 1.478077 2.509920 3.791865 2.473591 5.336457 4.280138 6.004800 6.121680 6.168122 5.275278 0.000000 4.542171 2.817603 4.469982 5.908778 4.159705 8.324040 7.150665 3.914795 2.695222 7.238167 2.164452 4.723869 3.453786 2.195379 1.088226 3.979586 3.450148 6.039664 3.990993 4.189545 6.141669 6.660244 4.866646 2.748308 0.000000 8.286851 4.466442 2.817662 9.321446 8.584792 10.222873 9.143416 6.901068 5.723640 9.351147 3.449071 8.155533 2.161583 3.445858 3.977853 1.086470 2.187281 8.995377 7.546202 4.188475 8.717364 9.264375 7.854264 4.660555 5.066046 0.000000 6.364035 5.217655 4.616414 7.195550 6.888759 9.211680 8.554666 4.789379 3.852721 8.443678 3.847252 6.471455 3.353743 2.160524 3.445305 2.152698 1.089971 7.241874 6.236202 5.616976 7.541387 7.752533 6.815801 2.673434 4.346583 2.494836 0.000000 2.856806 9.171378 10.305851 2.481725 4.052960 4.803122 5.698226 3.810775 4.644465 4.655954 8.353920 2.171971 9.114411 6.797498 7.179322 8.852614 7.698152 1.098849 3.426706 10.363424 3.406838 2.163766 3.910029 5.745810 6.763531 9.630047 7.686858 0.000000 2.880334 5.115594 6.733003 4.255419 2.795556 5.696787 4.804724 3.341732 2.798275 4.655355 4.651601 2.172646 5.758368 4.111487 3.679508 6.069661 5.310149 3.428404 1.098241 6.413622 3.405424 3.910758 2.163664 3.858541 3.018139 7.064733 5.904143 4.335416 0.000000 9.268242 2.084375 2.084321 10.638430 8.835594 11.420564 9.686112 8.496215 7.169331 10.267828 2.981441 9.161168 2.981275 5.242767 4.265111 4.268348 5.238481 10.350366 8.107947 1.097990 9.682998 10.595945 8.403092 6.627607 4.749595 4.751301 6.247337 11.210366 7.199615 0.000000 8.965385 2.084137 2.084377 10.360134 8.669049 10.045627 8.202421 8.341982 7.000129 8.906335 2.983652 8.512446 2.982621 5.245708 4.268560 4.270487 5.241810 9.571119 7.320683 1.097939 8.531351 9.588444 7.325721 6.633604 4.755177 4.752629 6.249597 10.522301 6.548825 1.872012 0.000000 2.458898 7.302011 8.192250 2.677906 3.329698 8.050821 8.097464 1.030531 2.100597 7.464605 6.192726 3.605844 6.830212 4.070728 4.854128 6.348643 4.972284 4.314427 4.387655 8.471642 6.052242 5.529364 5.588379 2.602280 4.639632 7.133774 4.837460 4.238151 4.371643 9.077163 9.045397 0.000000 4.885041 9.613494 10.583755 4.922608 5.881776 2.426423 3.907627 5.690342 6.080009 2.700448 8.934527 3.421355 9.570709 7.763575 8.021545 9.387159 8.476613 2.175891 3.908370 10.629952 2.169960 1.095947 3.434975 7.077194 7.728709 10.066977 8.526040 2.507760 5.006596 11.601776 10.537290 6.277180 0.000000 4.896439 5.874849 7.155353 6.012225 5.094747 3.909857 2.431620 5.386292 4.819285 2.702746 5.631262 3.420121 6.460135 5.567177 5.134574 6.829265 6.389327 3.907397 2.176959 6.839950 2.169515 3.436508 1.096281 5.654091 4.807246 7.653388 6.964062 5.006243 2.504317 7.798633 6.577560 6.366725 4.332691 0.000000 4.380207 5.809634 6.170389 5.066638 4.894804 8.907484 8.516381 2.670990 2.145199 8.164675 4.510514 5.044220 4.790643 2.186434 3.399377 4.096211 2.709220 5.927098 5.209951 6.722094 6.935423 6.828801 6.213100 1.098780 3.723753 4.800446 2.516420 6.169087 4.878519 7.272357 7.424644 2.509033 7.655780 6.660263 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2679931 0.1196589 0.0926379</array>
                  </module>
               </module>
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                             rows="270">0.74091 1.22757 0.97495 1.00616 1.15750 0.37135 1.79875 1.80094 1.79975 0.20837 0.20766 0.20788 0.73439 0.76635 0.74439 0.37283 0.41014 0.30045 1.13235 0.85930 0.95116 0.89762 1.14067 1.14195 1.14951 0.30786 0.30631 0.36233 1.13235 0.85930 0.95136 0.89743 1.21283 1.17967 1.03915 0.39509 0.35340 0.22280 1.13251 0.85905 0.95660 1.02042 1.11030 1.11031 1.19892 0.37231 0.37655 0.43222 1.13254 0.85901 0.96172 1.01616 1.18536 1.25235 0.97375 0.41466 0.44328 0.25254 1.13261 0.85892 0.98355 0.90709 0.96686 1.37893 1.00172 0.22751 0.42930 0.28667 1.13261 0.85892 0.98367 0.90682 1.13633 1.11621 1.09493 0.32762 0.27298 0.34161 1.15922 0.83113 0.81234 0.83489 0.95707 1.00879 1.11692 0.20521 0.32366 0.41426 1.15977 0.83030 0.89210 0.72665 0.90341 1.00902 0.99406 -0.04559 0.18465 0.26291 1.15950 0.83052 0.90156 0.55889 0.97901 1.02190 0.98175 0.14126 0.16996 0.21576 1.17435 0.81391 0.77502 0.28854 0.92226 0.86905 0.78779 0.05759 0.07061 0.03818 1.17424 0.81386 0.75310 0.53433 0.91269 0.87539 0.88015 0.12285 -0.06493 0.12643 1.17436 0.81396 0.77612 0.28934 0.80846 0.80716 0.96177 0.11274 0.09020 -0.00981 1.17433 0.81402 0.75716 0.39150 0.86696 0.84521 0.90573 0.00786 0.03770 -0.25686 1.17427 0.81404 0.74542 0.55394 0.87409 0.85117 0.92917 0.18900 0.17703 0.17373 1.17429 0.81415 0.74716 0.52246 0.88067 0.85811 0.91413 0.16628 0.13639 0.11946 1.17434 0.81409 0.74833 0.55146 0.85316 0.85340 0.92396 0.14932 0.18500 0.14007 1.17437 0.81401 0.75383 0.56160 0.86708 0.95726 0.79618 0.10116 0.06530 0.13218 1.17438 0.81398 0.75902 0.52932 0.89439 0.90763 0.81287 0.16045 -0.13837 0.19407 1.17458 0.81396 0.77953 0.61076 0.85016 0.92729 0.73492 0.12289 0.13757 0.06650 1.17441 0.81393 0.77378 0.35955 0.90339 0.81070 0.86105 -0.07704 -0.06739 0.07460 1.17436 0.81404 0.75529 0.55945 0.89699 0.91081 0.81818 0.17313 0.04348 0.19214 1.17436 0.81403 0.75510 0.56613 0.86594 0.95783 0.80234 0.11750 0.13894 0.16699 1.17432 0.81416 0.76156 0.51578 0.86434 0.90306 0.84883 0.04735 0.20006 0.22584 0.50956 0.20991 0.51332 0.22817 0.51751 0.24425 0.50407 0.20208 0.50476 0.21279 0.51644 0.24101 0.51645 0.24124 0.47751 0.17783 0.50410 0.20034 0.50392 0.20069 0.51431 0.26103</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9780 -0.5709 -2.2603</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.0943 -160.2639 -145.2714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1733 2.9971 19.8870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7822 -10.3874 4.6052 6.1733 2.9971 19.8870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.1930 25.6154 -34.6507 144.0313 19.2253 29.1791 46.8136 28.9340 -12.6816 -5.8822</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9579.4080 -4029.6345 -1020.5309 180.2475 7.1048 -65.4982 320.4576 -208.7582 166.5678 -2587.7885 -1664.6749 -806.9763 305.0330 -41.9865 -39.4075</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.979441"
                                 y3="-2.564144"
                                 z3="0.468656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.877056"
                                 y3="1.951938"
                                 z3="1.151967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.019401"
                                 y3="1.3654"
                                 z3="0.237047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.007418"
                                 y3="-3.706445"
                                 z3="-0.065711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.312824"
                                 y3="-2.601876"
                                 z3="1.952292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.524735"
                                 y3="3.041795"
                                 z3="-1.085503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.185962"
                                 y3="3.880649"
                                 z3="0.55998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.639771"
                                 y3="-2.474047"
                                 z3="-0.970226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.4298"
                                 y3="-1.701882"
                                 z3="-0.597085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.596215"
                                 y3="2.922439"
                                 z3="-0.19886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.771836"
                                 y3="0.784016"
                                 z3="0.358886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.770377"
                                 y3="-0.867968"
                                 z3="0.246132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.038391"
                                 y3="0.442826"
                                 z3="-0.178919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.780795"
                                 y3="-1.106249"
                                 z3="-0.750589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.628975"
                                 y3="0.041415"
                                 z3="0.096082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.211335"
                                 y3="-0.666097"
                                 z3="-1.011198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.05576"
                                 y3="-1.438877"
                                 z3="-1.29134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.783985"
                                 y3="-0.737362"
                                 z3="-0.717081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.327105"
                                 y3="0.174412"
                                 z3="1.075654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.31367"
                                 y3="2.329011"
                                 z3="1.131238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.952951"
                                 y3="1.586749"
                                 z3="-0.041523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.393132"
                                 y3="0.525594"
                                 z3="-0.863342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.936701"
                                 y3="1.437463"
                                 z3="0.927094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.639579"
                                 y3="-1.963557"
                                 z3="-1.064769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.649134"
                                 y3="0.297834"
                                 z3="0.503705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.189894"
                                 y3="-0.921354"
                                 z3="-1.424038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.149663"
                                 y3="-2.317529"
                                 z3="-1.939554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.094899"
                                 y3="-1.5980"
                                 z3="-1.316988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.546414"
                                 y3="-0.006217"
                                 z3="1.820414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.727984"
                                 y3="2.237187"
                                 z3="2.149991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.415648"
                                 y3="3.343228"
                                 z3="0.711329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.46595"
                                 y3="-3.476571"
                                 z3="-1.229736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.189642"
                                 y3="0.700075"
                                 z3="-1.590733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.64192"
                                 y3="2.294334"
                                 z3="1.537819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.826419"
                                 y3="-2.823787"
                                 z3="-1.737089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.2312999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.427009 0.000000 8.914956 2.402238 0.000000 1.627002 8.994221 10.358511 0.000000 1.626953 6.950726 8.511338 2.857281 0.000000 6.812568 9.725623 11.739954 7.274312 7.669382 0.000000 6.812667 8.311596 10.515712 7.703535 7.226104 2.281141 0.000000 1.968048 6.670441 7.780967 2.818280 3.001741 7.368900 7.436340 0.000000 2.771957 5.319131 6.430213 4.014361 3.216528 7.628730 7.335442 1.370933 0.000000 6.115201 8.634983 10.738049 6.817925 6.776885 1.289392 1.289307 6.735764 6.841327 0.000000 6.655781 1.415659 2.324736 8.142654 6.313239 9.675230 8.541436 5.643031 4.273497 8.654954 0.000000 1.884704 7.277415 9.069081 2.865377 2.835821 4.964473 4.965052 2.932319 3.412852 4.230708 6.748505 0.000000 7.662323 2.323225 1.409451 9.053414 7.358683 10.915869 9.871843 6.432406 5.100368 9.948594 1.417676 7.929421 0.000000 5.125609 3.764840 4.192022 6.382279 5.128371 9.289794 8.667320 3.690445 2.430127 8.423480 2.405452 5.644975 2.796995 0.000000 5.307094 2.514498 3.642499 6.770639 5.096105 8.768205 7.835706 4.260196 2.890664 7.784001 1.388040 5.477454 2.458057 1.434236 0.000000 7.582863 3.648793 2.517552 8.813941 7.422544 11.358573 10.557020 6.124198 4.909930 10.474995 2.460104 8.082658 1.397250 2.483782 2.897451 0.000000 6.386506 4.183218 3.749110 7.518811 6.379295 10.578501 9.982521 4.818994 3.701182 9.750450 2.783004 7.020392 2.396634 1.424285 2.480306 1.418105 0.000000 2.828336 8.331699 10.071660 3.137323 4.087615 4.177077 4.808169 3.600866 4.324428 3.784496 7.782206 1.404363 8.917218 6.575221 6.511050 9.000408 7.891989 0.000000 2.826483 6.454226 8.472654 4.102023 3.083023 4.808049 4.178213 3.747940 3.730825 3.784825 6.171098 1.403978 7.476398 5.573679 5.053709 7.866986 6.996165 2.483491 0.000000 8.807466 1.485420 1.492039 10.348909 8.300494 11.085713 9.642454 7.932780 6.564099 10.016344 2.315338 8.738187 2.313004 4.664520 3.675899 3.683909 4.652764 9.776822 7.938944 0.000000 4.624385 7.928858 9.978697 5.377036 5.337616 2.382763 2.382871 5.322567 5.507472 1.490843 7.776699 2.739865 9.064859 7.286861 6.762303 9.486818 8.651931 2.426194 2.426140 9.369983 0.000000 4.140846 8.630871 10.504141 4.524000 5.215090 2.767879 3.650364 4.805932 5.319136 2.495525 8.259983 2.409622 9.456686 7.358046 7.103866 9.679244 8.684820 1.409791 2.855084 10.072371 1.412514 0.000000 4.139972 6.836851 8.982935 5.239318 4.472613 3.649980 2.768498 4.916871 4.848911 2.495379 6.764194 2.409644 8.112624 6.478800 5.797955 8.635532 7.879676 2.855006 1.410310 8.300913 1.411832 2.481604 0.000000 3.976104 5.025069 5.653275 5.062643 4.269284 8.739644 8.410201 2.337729 1.323165 7.969183 3.757988 4.729322 4.257621 1.461526 2.519204 3.800488 2.482852 5.571309 4.988677 6.061975 6.702842 6.529168 6.039602 0.000000 4.621547 2.849551 4.506667 6.167816 4.390890 7.843425 6.847487 3.885214 2.587929 6.810766 2.182479 4.577938 3.460356 2.196670 1.091786 3.989157 3.468458 5.663985 4.019058 4.236544 5.774247 6.199166 4.744248 2.752106 0.000000 8.545120 4.498981 2.831522 9.705273 8.397293 12.371487 11.604048 7.018627 5.871265 11.515900 3.454577 9.114755 2.176526 3.479895 3.989715 1.092323 2.199992 10.000594 8.943624 4.226356 10.539413 10.696189 9.715275 4.681947 5.081448 0.000000 6.589857 5.278272 4.668777 7.527562 6.713128 11.092599 10.683994 4.889047 4.002327 10.343001 3.878809 7.400365 3.392526 2.180513 3.467120 2.171685 1.095914 8.181329 7.566357 5.689904 9.192294 9.067575 8.516700 2.681617 4.366037 2.525391 0.000000 2.932085 9.069171 10.653442 2.682135 4.408617 4.860630 5.791968 3.581286 4.582789 4.683577 8.388568 2.175005 9.427469 6.916487 7.063634 9.357774 8.152252 1.094192 3.462843 10.485056 3.433597 2.191892 3.948590 5.751650 6.316884 10.307583 8.299284 0.000000 2.925363 5.804759 7.850474 4.402690 2.609483 5.793253 4.864528 3.834039 3.553168 4.685700 5.571743 2.172341 6.896277 5.152171 4.517684 7.356673 6.566573 3.461239 1.093971 7.279355 3.434497 3.948313 2.194340 4.722924 3.469538 8.438862 7.205887 4.344173 0.000000 9.234938 2.122110 2.122331 10.795525 8.545678 11.736248 10.174253 8.513507 7.150766 10.610173 3.024282 9.246016 3.019783 5.317693 4.317849 4.323089 5.305897 10.370419 8.384134 1.103605 9.947176 10.697977 8.787025 6.685506 4.807117 4.792017 6.321464 11.100344 7.619604 0.000000 9.468013 2.120640 2.121618 11.011345 9.064027 11.091053 9.617829 8.563669 7.212750 10.061953 3.062009 9.217461 3.057318 5.373779 4.364177 4.368470 5.359898 10.164881 8.374028 1.102433 9.561519 10.326219 8.569727 6.750940 4.848109 4.831761 6.377622 10.907809 7.805073 1.841366 0.000000 2.451064 7.348668 8.225322 2.804791 3.406991 8.252346 8.436246 1.050054 2.086177 7.685644 6.215718 3.780658 6.838397 4.048378 4.869556 6.338619 4.960026 4.333063 4.701956 8.525432 6.261648 5.619103 5.907982 2.598014 4.660958 7.132120 4.811560 4.087286 4.744910 9.079340 9.212523 0.000000 5.020119 9.554819 11.376558 5.148321 6.203678 2.418926 3.968500 5.582240 6.191515 2.688563 9.171486 3.418431 10.328217 8.215626 8.025581 10.506312 9.494325 2.192114 3.947159 10.971879 2.171554 1.092689 3.458170 7.349138 7.163611 11.495679 9.820907 2.560185 5.040623 11.642606 11.169508 6.315691 0.000000 5.018645 6.539355 8.807577 6.222077 5.090300 3.968771 2.420047 5.747726 5.473849 2.688836 6.693819 3.418349 8.084705 6.797545 5.910718 8.771274 8.173122 3.947159 2.192436 7.966048 2.171129 3.458433 1.092753 6.575282 4.844435 9.854653 8.915548 5.040966 2.563694 8.392456 8.167476 6.759996 4.338247 0.000000 4.406507 5.946369 6.247208 5.190238 4.849291 9.427041 9.293800 2.606241 2.123399 8.754170 4.603694 5.374842 4.838948 2.198625 3.494852 4.079240 2.662072 6.072085 5.844012 6.851245 7.465179 7.117907 6.924120 1.107664 3.846701 4.770446 2.386368 6.061439 5.654249 7.479643 7.543831 2.436902 7.852651 7.542297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2783224 0.1006465 0.0800530</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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 14535 NPrTT= 75227 LenC2= 11362 LenP2D= 35035.</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= 270 RedAO= T EigKep= 5.14D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35.</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">-1551.10792456366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.25872898875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150804425091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1545.13342235222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.125306636538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.45240648296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.318984130747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.75781402522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305407542256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.81580562144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057991596217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84333319248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027527571043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84682729871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003494106234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84859985007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001772551359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84901528898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415438903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84911647340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101184423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84913357511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017101709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84914053696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006961847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904469817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095838790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904754617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002848009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904699469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000551489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904906683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002072148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904944900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904954285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904954880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904954896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904954897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84904954890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000068</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">-1551.84904955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.548149817623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.871911093860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.657414948455e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240560 IEndB=      240560 NGot=   402653184 MDV=   402502435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502435 LenY=   402429094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.56504614e+00 -2.24604525e-01 -8.89271326e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047222062 0.061554805 -0.094634901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004301967 0.002004767 0.015195116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012013418 0.007880223 -0.007024890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.127113863 -0.122987405 -0.063996685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059813985 -0.002027673 0.192158962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078084427 0.005439574 -0.055909936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052494977 0.072370297 0.035926783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030646064 -0.000172163 -0.019634310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003783696 0.001534893 0.002724511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021745542 -0.066197046 0.016959955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006928608 0.001425804 -0.015293371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012846393 0.049386689 -0.014513314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011142594 -0.004804706 0.011787820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011545180 -0.013169784 0.003004651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005451031 -0.001147636 0.001462541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740934 -0.002601809 -0.008625673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007550810 -0.001880001 -0.009595009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009568837 -0.012803408 -0.007826767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014226235 0.003584688 0.010577907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399300 0.004895134 0.004792412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687049 -0.004960316 0.000317602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008490418 0.003115155 -0.005252564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006002800 0.007782135 0.004486336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010426149 0.011891986 0.000428292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680505 -0.001471618 0.001547789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640030 0.001512834 -0.002653909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474336 -0.002738639 -0.002794014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586993 0.000849667 0.001742514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155253 -0.001079131 -0.001749978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057454 0.005802338 0.003931397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004322805 0.004400958 0.004528741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009543386 -0.001704198 0.002097481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001774415 0.000582606 0.001383479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825814 -0.001429929 -0.001241918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005839323 -0.004839090 -0.004307049</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.192158962</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034078313</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.93784829556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94127656614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003428270590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94068274446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000593821680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94131305623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000630311764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94133197214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018915907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94133787011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005897970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140384203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065971923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140402835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94139119083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012837521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140616789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014977064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140719506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001027165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140720693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140720959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140720981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140720991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140720992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1551.94140721</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545824878353e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.700257111414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.573582916682e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240560 IEndB=      240560 NGot=   402653184 MDV=   402502435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502435 LenY=   402429094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-88.311632 -18.833042 -18.828673 -18.818503 -18.818494 -18.789432 -18.787832 -14.229046 -14.083650 -14.062592 -10.035094 -10.001637 -9.993392 -9.991096 -9.990715 -9.967831 -9.965554 -9.964915 -9.964321 -9.964099 -9.944132 -9.936380 -9.934680 -9.931108 -7.903432 -5.923438 -5.921497 -5.920367 -1.128382 -1.049232 -0.995004 -0.973481 -0.966231 -0.949823 -0.901936 -0.847128 -0.814136 -0.778176 -0.769439 -0.736207 -0.717408 -0.707840 -0.689703 -0.649062 -0.626620 -0.608737 -0.600755 -0.585657 -0.564853 -0.559443 -0.521500 -0.508053 -0.499586 -0.487856 -0.486475 -0.480180 -0.478844 -0.478719 -0.462743 -0.454961 -0.446740 -0.445324 -0.431732 -0.418733 -0.413493 -0.406099 -0.401177 -0.390198 -0.387063 -0.380098 -0.370226 -0.365982 -0.360532 -0.337599 -0.334423 -0.331168 -0.309632 -0.293624 -0.288375 -0.286302 -0.279916 -0.274050 -0.270351 -0.264092 -0.261643 -0.255666 -0.253238 -0.249889 -0.227003 -0.198114 -0.158914 -0.130060 -0.091086 -0.089697 -0.088579 -0.054837 -0.044134 -0.022436 -0.011774 -0.000058 0.008177 0.033503 0.038479 0.046733 0.056371 0.059297 0.080894 0.087017 0.087666 0.089787 0.110029 0.112131 0.120071 0.123553 0.132140 0.137307 0.142788 0.163611 0.166263 0.171676 0.177797 0.185957 0.191659 0.195812 0.203304 0.216301 0.221825 0.228405 0.231130 0.233237 0.244589 0.251850 0.267309 0.278411 0.281003 0.289699 0.292616 0.292829 0.298271 0.307123 0.312376 0.318114 0.320267 0.331490 0.337693 0.339986 0.343176 0.350492 0.359110 0.361931 0.364131 0.368731 0.369354 0.377007 0.387265 0.391223 0.395685 0.399125 0.405736 0.411743 0.414867 0.418445 0.428391 0.436085 0.446850 0.457604 0.466561 0.476812 0.483725 0.502537 0.506873 0.523266 0.528650 0.541153 0.543335 0.551495 0.571401 0.580691 0.585796 0.589531 0.596613 0.601669 0.611864 0.620362 0.626164 0.647213 0.659714 0.668500 0.677501 0.682393 0.698292 0.713047 0.724184 0.731098 0.736883 0.739991 0.750149 0.767987 0.789261 0.794501 0.800916 0.809061 0.816663 0.818087 0.825353 0.850038 0.868966 0.874310 0.892504 0.905325 0.914321 0.936073 0.956753 0.961889 0.969846 0.985908 1.002118 1.012261 1.023260 1.032507 1.039105 1.060615 1.072967 1.116400 1.138485 1.165576 1.182169 1.200289 1.207646 1.220538 1.308493 1.339660 1.349113 1.393564 1.419953 1.424256 1.471514 1.531816 1.546708 1.721580 1.728302 1.736235 5.046882 5.063218 5.113937 7.369642 22.218455 22.237372 22.435825 22.483185 22.486451 22.524687 22.537744 22.559614 22.577545 22.633130 22.661748 22.688488 22.724513 22.753145 31.323121 31.362754 31.492123 41.412024 41.420174 41.431157 41.508429 41.522930 41.537432 191.609067</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">121.097909 29.116269 29.116297 29.115822 29.117594 29.118647 29.118773 22.046777 22.047963 22.046530 15.959591 15.954921 15.954148 15.953250 15.953766 15.954519 15.954405 15.954517 15.954336 15.954351 15.955264 15.954999 15.955491 15.953759 18.406146 17.467988 17.474395 17.476637 2.501330 2.310712 2.513130 2.819991 2.817175 2.156185 2.857724 1.586630 1.592807 1.959271 1.870013 1.650990 1.832158 1.792196 2.159286 1.803697 2.528146 1.533447 1.853328 1.638571 1.763716 1.658468 1.988767 1.527540 1.792704 1.838892 1.724806 1.502365 1.773299 1.357264 1.900427 1.785407 2.288003 1.335709 1.208363 1.256849 2.460353 1.630365 1.845303 1.719969 1.286898 1.133746 1.462360 1.525300 1.426343 2.253082 2.281086 1.754676 1.404742 1.731663 2.011990 1.739126 1.648130 2.353976 2.182279 2.264400 2.166047 2.564161 1.700619 2.030285 1.755012 1.966097 2.403999 2.896327 2.101460 1.941488 1.811244 1.593058 2.649232 2.710108 1.879149 2.944445 2.153530 2.400519 2.840450 1.657940 1.880148 1.910301 1.546766 1.854592 1.302367 1.828538 1.530249 1.531909 1.570872 1.700431 1.807624 2.157858 1.746239 1.665137 1.400725 1.591132 2.305227 1.656589 1.712140 2.302850 1.620710 1.027732 2.153822 1.499470 1.671825 1.495113 1.644491 1.366880 1.691104 1.704869 1.484069 1.546589 1.543010 1.672895 1.402246 1.304218 1.735264 1.606596 1.508279 1.682050 1.877521 1.705206 2.178475 2.216439 1.882701 1.905826 2.543890 2.109419 1.712696 1.768677 1.876908 2.197341 1.925537 1.901043 1.786446 2.209198 2.060305 2.293035 1.740501 2.398340 1.836865 2.172200 2.239032 1.823950 1.975611 2.059807 2.377823 2.688812 2.066978 2.435789 2.300578 2.416819 3.311373 2.715263 2.293182 2.408574 2.770657 2.899004 2.320988 2.149241 2.542860 2.496081 2.551600 2.374480 2.486427 2.425913 2.326713 2.348193 2.358094 2.485634 2.575545 2.552118 2.337398 2.497975 2.606831 2.694846 2.551463 2.597574 2.610164 2.573274 2.682243 2.495939 2.794093 2.759065 2.763403 2.716635 2.886210 2.887486 2.803155 2.801770 3.062526 2.898474 3.040384 3.069228 3.052567 3.061294 2.957757 2.586366 2.953843 2.818227 3.093025 2.639143 2.818615 3.052416 2.711648 3.020805 2.813302 3.026644 3.989629 3.276982 4.401027 3.303066 3.857765 4.807775 4.429143 5.375593 5.362689 5.481043 13.843633 13.851084 13.882650 29.737500 57.407988 57.409506 57.394716 57.408802 57.408886 57.407136 57.405968 57.402067 57.395938 57.391237 57.397130 57.400087 57.384477 57.383040 80.066920 80.091237 80.049446 105.854606 105.853715 105.851663 105.844702 105.839109 105.838545 495.389837</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.545824878353D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12055.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 22:25:00 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.169644 -0.249047 -0.243385 -0.569188 -0.491370 -0.173158 -0.171711 -0.663497 0.082721 0.039895 0.202690 -0.128117 0.175696 0.456390 -0.481871 -0.333089 -0.393120 -0.222976 -0.107757 -0.218148 0.373015 -0.337880 -0.359148 -0.355291 0.280529 0.258517 0.238246 0.293847 0.282445 0.242552 0.242304 0.344652 0.295560 0.295393 0.224657</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="270">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="270">0.74109 1.22728 0.97882 1.00407 1.15333 0.59031 1.79726 1.79704 1.79570 0.20929 0.20898 0.20903 0.70009 0.70205 0.68546 0.43554 0.44059 0.36661 1.13241 0.85925 0.95441 0.90883 1.04589 1.11528 1.24536 0.26075 0.32061 0.41950 1.13242 0.85924 0.95539 0.90837 1.14362 1.07157 1.18922 0.36823 0.26570 0.35940 1.13288 0.85886 0.98282 1.01552 1.04248 1.04149 1.17068 0.40510 0.39955 0.47446 1.13289 0.85885 0.98460 1.01453 1.13777 1.24482 0.86719 0.45451 0.50078 0.30570 1.13277 0.85881 0.99292 0.93099 0.95540 1.35236 0.97525 0.27070 0.44362 0.28200 1.13277 0.85881 0.99294 0.93097 1.16127 1.08410 1.03765 0.38219 0.29828 0.31558 1.15982 0.83046 0.86877 0.89370 0.96358 0.98152 0.94628 0.22236 0.21757 0.38588 1.15979 0.83027 0.88962 0.75561 0.89392 1.02492 0.97402 -0.03305 0.22778 0.27719 1.15967 0.83046 0.89561 0.64498 0.96253 0.99338 0.95174 0.19437 0.16905 0.17059 1.17439 0.81392 0.77330 0.30972 0.96247 0.78680 0.81391 -0.05259 0.05512 0.13990 1.17448 0.81386 0.75553 0.58893 0.85772 0.81309 0.88916 0.11533 -0.03307 0.08049 1.17440 0.81396 0.77620 0.31278 0.81864 0.86011 0.87825 0.05419 0.01862 0.11356 1.17435 0.81404 0.75749 0.40215 0.90478 0.86826 0.83486 -0.17093 -0.11162 0.02165 1.17429 0.81404 0.74481 0.58002 0.93993 0.86367 0.83604 0.16308 0.15401 0.19885 1.17432 0.81416 0.74752 0.53678 0.94427 0.85849 0.83386 0.13943 0.09512 0.18073 1.17438 0.81410 0.75059 0.56057 0.89929 0.88090 0.82761 0.05925 0.20526 0.21721 1.17438 0.81405 0.75626 0.55378 0.83034 0.94004 0.84363 0.07370 0.08965 0.12302 1.17439 0.81404 0.75675 0.55420 0.86328 0.88911 0.86034 0.19561 -0.08277 0.16955 1.17463 0.81398 0.77853 0.62237 0.67685 0.89216 0.92197 0.05614 0.11306 0.15227 1.17443 0.81400 0.77295 0.35988 0.86443 0.80099 0.89715 0.01197 -0.07280 -0.01910 1.17439 0.81405 0.75781 0.56119 0.86485 0.89292 0.85364 0.18711 0.05165 0.17166 1.17439 0.81405 0.75764 0.56287 0.82641 0.94107 0.84405 0.12181 0.14028 0.14909 1.17439 0.81410 0.76672 0.52571 0.86007 0.89208 0.83944 0.02763 0.22500 0.23390 0.50642 0.20835 0.51012 0.23238 0.51412 0.25293 0.50488 0.20268 0.50410 0.20051 0.51365 0.24269 0.51376 0.24125 0.48578 0.21989 0.50437 0.19741 0.50432 0.19720 0.51226 0.26580</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.957460 -0.262293 -0.253179 -0.523842 -0.501648 -0.194807 -0.194552 -0.469936 -0.000050 0.027637 0.223050 -0.055522 0.179285 0.504977 -0.468723 -0.324681 -0.389154 -0.198854 -0.194489 -0.201960 0.396110 -0.329275 -0.331658 -0.359046 0.285229 0.257501 0.232955 0.292443 0.295392 0.243665 0.244987 0.294329 0.298222 0.298481 0.221943</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">2.21949566e+00 -1.46137708e-01 -7.61489854e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6414 -0.3714 -1.9355</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.8618 -161.5437 -144.6767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8361 2.1086 17.6562</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1656 -11.5163 5.3507 8.8361 2.1086 17.6562</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">198.4248 36.7194 -2.6661 196.8859 -17.7969 13.1364 35.3663 26.7483 -29.3756 15.2190</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12051.7096 -4109.2225 -826.6552 699.3388 76.0747 356.3748 -11.6388 45.6019 -76.6979 -2948.8318 -1977.6164 -763.9034 230.7401 2.7805 46.7102</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">-1551.9414072</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.764E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.183E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5839487,-8.562084,3.9781353,6.5694193,1.5676622,13.1269556</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N3O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2194957 -0.1461377 -0.7614899</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="-1.97944105"
                        y3="-2.56414413"
                        z3="0.46865638">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000090999 -0.000053185 -0.000083325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003042 -0.000029834 -0.000073133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058282 -0.000009261 -0.000039586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000053400 0.000057201 0.000031782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028450 -0.000001072 0.000070474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005208 -0.000005841 0.000002456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001404 -0.000008424 -0.000006401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017720 0.000004590 -0.000011992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001325 -0.000018052 -0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009873 0.000017417 -0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017459 -0.000004510 0.000011347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003799 -0.000002323 0.000003032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008529 -0.000002212 0.000016016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001781 0.000002695 -0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003878 0.000004211 0.000001721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006767 0.000006089 -0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001409 -0.000007616 -0.000003728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000581 0.000000214 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001314 0.000000585 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000031617 0.000021018 0.000046047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008347 -0.000017884 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003012 0.000002395 0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002281 0.000005540 -0.000003766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010515 0.000009864 0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002048 0.000001000 0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000025 0.000000761 0.000001926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002571 -0.000000256 0.000003146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000528 -0.000003045 0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000757 0.000000467 0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006631 0.000022038 0.000002520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000009080 0.000007429 0.000017020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001113 0.000001471 0.000008369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000547 -0.000002186 -0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000116 0.000001105 -0.000001374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002545 -0.000000389 0.000005478</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.87705606"
                        y3="1.95193764"
                        z3="1.15196749"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.01940115"
                        y3="1.36540045"
                        z3="0.23704668"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.00741787"
                        y3="-3.706445"
                        z3="-0.06571101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.31282417"
                        y3="-2.60187629"
                        z3="1.95229179"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.52473547"
                        y3="3.04179529"
                        z3="-1.08550297"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.18596194"
                        y3="3.88064866"
                        z3="0.55998031"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.63977147"
                        y3="-2.47404732"
                        z3="-0.97022611"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.42979994"
                        y3="-1.70188194"
                        z3="-0.59708549"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.59621534"
                        y3="2.92243888"
                        z3="-0.19885985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77183642"
                        y3="0.78401601"
                        z3="0.3588856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77037724"
                        y3="-0.86796803"
                        z3="0.24613156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.03839142"
                        y3="0.44282595"
                        z3="-0.1789186"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78079498"
                        y3="-1.10624902"
                        z3="-0.75058935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62897506"
                        y3="0.04141485"
                        z3="0.0960816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.21133454"
                        y3="-0.66609715"
                        z3="-1.01119809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05576004"
                        y3="-1.43887722"
                        z3="-1.29133994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.78398471"
                        y3="-0.7373616"
                        z3="-0.71708052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.32710451"
                        y3="0.17441163"
                        z3="1.07565416"/>
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                        id="a20"
                        x3="5.31366996"
                        y3="2.32901149"
                        z3="1.13123849"/>
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                        id="a21"
                        x3="-3.95295102"
                        y3="1.58674897"
                        z3="-0.04152258"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.39313156"
                        y3="0.52559404"
                        z3="-0.86334236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.93670068"
                        y3="1.43746275"
                        z3="0.92709419"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.63957892"
                        y3="-1.96355696"
                        z3="-1.06476876"/>
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                        id="a25"
                        x3="1.64913374"
                        y3="0.29783364"
                        z3="0.50370543"/>
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                        id="a26"
                        x3="6.18989353"
                        y3="-0.92135448"
                        z3="-1.42403758"/>
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                        id="a27"
                        x3="4.14966323"
                        y3="-2.31752872"
                        z3="-1.93955362"/>
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                        id="a28"
                        x3="-4.09489896"
                        y3="-1.5980001"
                        z3="-1.31698841"/>
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                        id="a29"
                        x3="-1.54641415"
                        y3="-0.0062175"
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                        id="a30"
                        x3="5.72798427"
                        y3="2.23718744"
                        z3="2.14999063"/>
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                        id="a31"
                        x3="5.41564761"
                        y3="3.34322812"
                        z3="0.71132899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.46595032"
                        y3="-3.47657094"
                        z3="-1.22973579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.18964165"
                        y3="0.70007468"
                        z3="-1.59073306"/>
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                        id="a34"
                        x3="-2.64191997"
                        y3="2.29433383"
                        z3="1.53781923"/>
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                        id="a35"
                        x3="1.82641924"
                        y3="-2.82378695"
                        z3="-1.73708941"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.2312999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N3O6S)]</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>
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                        id="a1"
                        x3="-1.97944"
                        y3="-2.56414"
                        z3="0.46866"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.87706"
                        y3="1.95194"
                        z3="1.15197"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.0194"
                        y3="1.3654"
                        z3="0.23705"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.00742"
                        y3="-3.70645"
                        z3="-0.06571"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.31282"
                        y3="-2.60188"
                        z3="1.95229"/>
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                        id="a6"
                        x3="-5.52473"
                        y3="3.0418"
                        z3="-1.0855"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.18596"
                        y3="3.88065"
                        z3="0.55998"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.63977"
                        y3="-2.47405"
                        z3="-0.97023"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.4298"
                        y3="-1.70188"
                        z3="-0.59709"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.59621"
                        y3="2.92244"
                        z3="-0.19886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77184"
                        y3="0.78402"
                        z3="0.35889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77038"
                        y3="-0.86797"
                        z3="0.24613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.03839"
                        y3="0.44283"
                        z3="-0.17892"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7808"
                        y3="-1.10625"
                        z3="-0.75059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62898"
                        y3="0.04142"
                        z3="0.09608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.21134"
                        y3="-0.6661"
                        z3="-1.0112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05576"
                        y3="-1.43888"
                        z3="-1.29134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.78399"
                        y3="-0.73736"
                        z3="-0.71708"/>
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                        id="a19"
                        x3="-2.3271"
                        y3="0.17441"
                        z3="1.07565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.31367"
                        y3="2.32901"
                        z3="1.13124"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.95295"
                        y3="1.58675"
                        z3="-0.04152"/>
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                        id="a22"
                        x3="-4.39313"
                        y3="0.52559"
                        z3="-0.86334"/>
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                        id="a23"
                        x3="-2.9367"
                        y3="1.43746"
                        z3="0.92709"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.63958"
                        y3="-1.96356"
                        z3="-1.06477"/>
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                        id="a25"
                        x3="1.64913"
                        y3="0.29783"
                        z3="0.50371"/>
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                        id="a26"
                        x3="6.18989"
                        y3="-0.92135"
                        z3="-1.42404"/>
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                        id="a27"
                        x3="4.14966"
                        y3="-2.31753"
                        z3="-1.93955"/>
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                        id="a28"
                        x3="-4.0949"
                        y3="-1.5980"
                        z3="-1.31699"/>
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                        id="a29"
                        x3="-1.54641"
                        y3="-0.00622"
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                        id="a30"
                        x3="5.72798"
                        y3="2.23719"
                        z3="2.14999"/>
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                        id="a31"
                        x3="5.41565"
                        y3="3.34323"
                        z3="0.71133"/>
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                        id="a32"
                        x3="-0.46595"
                        y3="-3.47657"
                        z3="-1.22974"/>
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                        id="a33"
                        x3="-5.18964"
                        y3="0.70008"
                        z3="-1.59073"/>
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                        id="a34"
                        x3="-2.64192"
                        y3="2.29433"
                        z3="1.53782"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.82642"
                        y3="-2.82379"
                        z3="-1.73709"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.2312999999998</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/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/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-7704.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=000229197-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000131 0.000035 0.082713 0.029182</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.114762e-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">2028.9079242048</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-1.979441"
                                 y3="-2.564144"
                                 z3="0.468656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.877056"
                                 y3="1.951938"
                                 z3="1.151967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.019401"
                                 y3="1.3654"
                                 z3="0.237047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.007418"
                                 y3="-3.706445"
                                 z3="-0.065711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.312824"
                                 y3="-2.601876"
                                 z3="1.952292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.524735"
                                 y3="3.041795"
                                 z3="-1.085503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.185962"
                                 y3="3.880649"
                                 z3="0.55998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.639771"
                                 y3="-2.474047"
                                 z3="-0.970226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.4298"
                                 y3="-1.701882"
                                 z3="-0.597085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.596215"
                                 y3="2.922439"
                                 z3="-0.19886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.771836"
                                 y3="0.784016"
                                 z3="0.358886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.770377"
                                 y3="-0.867968"
                                 z3="0.246132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.038391"
                                 y3="0.442826"
                                 z3="-0.178919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.780795"
                                 y3="-1.106249"
                                 z3="-0.750589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.628975"
                                 y3="0.041415"
                                 z3="0.096082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.211335"
                                 y3="-0.666097"
                                 z3="-1.011198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.05576"
                                 y3="-1.438877"
                                 z3="-1.29134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.783985"
                                 y3="-0.737362"
                                 z3="-0.717081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.327105"
                                 y3="0.174412"
                                 z3="1.075654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.31367"
                                 y3="2.329011"
                                 z3="1.131238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.952951"
                                 y3="1.586749"
                                 z3="-0.041523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.393132"
                                 y3="0.525594"
                                 z3="-0.863342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.936701"
                                 y3="1.437463"
                                 z3="0.927094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.639579"
                                 y3="-1.963557"
                                 z3="-1.064769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.649134"
                                 y3="0.297834"
                                 z3="0.503705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.189894"
                                 y3="-0.921354"
                                 z3="-1.424038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.149663"
                                 y3="-2.317529"
                                 z3="-1.939554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.094899"
                                 y3="-1.5980"
                                 z3="-1.316988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.546414"
                                 y3="-0.006217"
                                 z3="1.820414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.727984"
                                 y3="2.237187"
                                 z3="2.149991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.415648"
                                 y3="3.343228"
                                 z3="0.711329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.46595"
                                 y3="-3.476571"
                                 z3="-1.229736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.189642"
                                 y3="0.700075"
                                 z3="-1.590733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.64192"
                                 y3="2.294334"
                                 z3="1.537819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.826419"
                                 y3="-2.823787"
                                 z3="-1.737089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.2312999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.427009 0.000000 8.914956 2.402238 0.000000 1.627002 8.994221 10.358510 0.000000 1.626954 6.950726 8.511338 2.857282 0.000000 6.812567 9.725623 11.739954 7.274311 7.669382 0.000000 6.812667 8.311596 10.515712 7.703535 7.226104 2.281141 0.000000 1.968048 6.670440 7.780966 2.818280 3.001742 7.368899 7.436341 0.000000 2.771956 5.319131 6.430213 4.014362 3.216528 7.628729 7.335442 1.370932 0.000000 6.115200 8.634983 10.738049 6.817925 6.776885 1.289392 1.289307 6.735764 6.841327 0.000000 6.655780 1.415659 2.324737 8.142654 6.313238 9.675229 8.541436 5.643030 4.273497 8.654953 0.000000 1.884704 7.277415 9.069080 2.865377 2.835821 4.964472 4.965052 2.932320 3.412852 4.230708 6.748505 0.000000 7.662323 2.323225 1.409451 9.053414 7.358682 10.915868 9.871843 6.432405 5.100367 9.948593 1.417676 7.929420 0.000000 5.125609 3.764839 4.192021 6.382279 5.128370 9.289794 8.667321 3.690445 2.430127 8.423480 2.405452 5.644975 2.796995 0.000000 5.307094 2.514497 3.642499 6.770639 5.096105 8.768204 7.835706 4.260195 2.890664 7.784000 1.388039 5.477453 2.458057 1.434236 0.000000 7.582863 3.648793 2.517552 8.813941 7.422544 11.358573 10.557021 6.124198 4.909930 10.474995 2.460105 8.082658 1.397250 2.483783 2.897452 0.000000 6.386506 4.183218 3.749110 7.518811 6.379295 10.578501 9.982521 4.818994 3.701182 9.750449 2.783004 7.020392 2.396633 1.424285 2.480306 1.418105 0.000000 2.828336 8.331700 10.071661 3.137323 4.087616 4.177077 4.808170 3.600866 4.324429 3.784497 7.782206 1.404364 8.917218 6.575221 6.511051 9.000409 7.891990 0.000000 2.826483 6.454226 8.472655 4.102023 3.083024 4.808048 4.178213 3.747940 3.730826 3.784825 6.171098 1.403978 7.476398 5.573679 5.053709 7.866987 6.996165 2.483491 0.000000 8.807466 1.485420 1.492039 10.348909 8.300494 11.085713 9.642454 7.932779 6.564098 10.016344 2.315338 8.738186 2.313003 4.664519 3.675899 3.683908 4.652763 9.776822 7.938944 0.000000 4.624385 7.928858 9.978697 5.377036 5.337616 2.382763 2.382872 5.322567 5.507472 1.490842 7.776699 2.739865 9.064859 7.286861 6.762303 9.486818 8.651931 2.426195 2.426140 9.369983 0.000000 4.140846 8.630871 10.504141 4.524000 5.215090 2.767878 3.650364 4.805933 5.319137 2.495525 8.259983 2.409623 9.456686 7.358047 7.103866 9.679245 8.684820 1.409791 2.855084 10.072371 1.412514 0.000000 4.139972 6.836851 8.982935 5.239318 4.472613 3.649979 2.768498 4.916871 4.848911 2.495378 6.764194 2.409644 8.112623 6.478800 5.797955 8.635533 7.879676 2.855007 1.410310 8.300913 1.411832 2.481604 0.000000 3.976104 5.025069 5.653275 5.062643 4.269285 8.739644 8.410201 2.337729 1.323166 7.969183 3.757988 4.729322 4.257621 1.461527 2.519205 3.800489 2.482852 5.571309 4.988678 6.061974 6.702842 6.529169 6.039602 0.000000 4.621548 2.849551 4.506666 6.167817 4.390890 7.843424 6.847487 3.885213 2.587929 6.810766 2.182478 4.577938 3.460356 2.196670 1.091786 3.989157 3.468458 5.663985 4.019059 4.236544 5.774247 6.199167 4.744249 2.752107 0.000000 8.545120 4.498981 2.831522 9.705273 8.397293 12.371487 11.604049 7.018627 5.871265 11.515900 3.454578 9.114756 2.176526 3.479896 3.989716 1.092324 2.199992 10.000595 8.943625 4.226355 10.539413 10.696190 9.715275 4.681947 5.081448 0.000000 6.589857 5.278273 4.668777 7.527562 6.713128 11.092598 10.683994 4.889046 4.002327 10.343001 3.878809 7.400365 3.392526 2.180513 3.467120 2.171686 1.095914 8.181329 7.566358 5.689904 9.192294 9.067576 8.516701 2.681616 4.366037 2.525392 0.000000 2.932085 9.069171 10.653442 2.682135 4.408617 4.860629 5.791968 3.581286 4.582789 4.683577 8.388568 2.175006 9.427468 6.916487 7.063634 9.357774 8.152252 1.094191 3.462842 10.485056 3.433597 2.191892 3.948590 5.751651 6.316884 10.307583 8.299284 0.000000 2.925364 5.804758 7.850474 4.402691 2.609483 5.793252 4.864528 3.834039 3.553168 4.685699 5.571743 2.172341 6.896276 5.152171 4.517683 7.356673 6.566573 3.461239 1.093971 7.279355 3.434497 3.948313 2.194341 4.722924 3.469538 8.438863 7.205888 4.344173 0.000000 9.234937 2.122111 2.122332 10.795524 8.545677 11.736247 10.174253 8.513506 7.150765 10.610172 3.024281 9.246016 3.019783 5.317692 4.317848 4.323089 5.305897 10.370419 8.384134 1.103606 9.947176 10.697977 8.787025 6.685506 4.807116 4.792017 6.321464 11.100344 7.619603 0.000000 9.468013 2.120640 2.121618 11.011345 9.064027 11.091053 9.617829 8.563668 7.212750 10.061953 3.062009 9.217461 3.057318 5.373779 4.364177 4.368470 5.359898 10.164882 8.374028 1.102433 9.561519 10.326220 8.569727 6.750940 4.848109 4.831760 6.377622 10.907810 7.805073 1.841366 0.000000 2.451064 7.348668 8.225321 2.804792 3.406991 8.252345 8.436247 1.050054 2.086177 7.685644 6.215718 3.780659 6.838396 4.048378 4.869556 6.338619 4.960026 4.333063 4.701957 8.525432 6.261648 5.619104 5.907982 2.598014 4.660958 7.132121 4.811559 4.087287 4.744910 9.079339 9.212523 0.000000 5.020119 9.554820 11.376558 5.148321 6.203678 2.418925 3.968500 5.582240 6.191515 2.688562 9.171486 3.418432 10.328216 8.215626 8.025581 10.506313 9.494325 2.192114 3.947158 10.971879 2.171554 1.092689 3.458170 7.349138 7.163611 11.495680 9.820908 2.560185 5.040623 11.642607 11.169509 6.315691 0.000000 5.018645 6.539355 8.807577 6.222077 5.090300 3.968770 2.420048 5.747725 5.473849 2.688836 6.693819 3.418349 8.084705 6.797545 5.910718 8.771274 8.173122 3.947159 2.192436 7.966048 2.171129 3.458433 1.092753 6.575282 4.844435 9.854653 8.915548 5.040966 2.563694 8.392456 8.167476 6.759996 4.338247 0.000000 4.406506 5.946369 6.247207 5.190238 4.849291 9.427040 9.293800 2.606241 2.123399 8.754170 4.603694 5.374842 4.838948 2.198625 3.494853 4.079240 2.662072 6.072085 5.844012 6.851244 7.465178 7.117907 6.924120 1.107664 3.846701 4.770447 2.386368 6.061439 5.654249 7.479643 7.543831 2.436902 7.852651 7.542297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N3O6S</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="-1.748855"
                                 y3="-2.477326"
                                 z3="0.689479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.954099"
                                 y3="2.274918"
                                 z3="0.919623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.11003"
                                 y3="1.681396"
                                 z3="0.041876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.740289"
                                 y3="-3.696316"
                                 z3="0.267273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.073045"
                                 y3="-2.360798"
                                 z3="2.164837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.491744"
                                 y3="2.84668"
                                 z3="-1.324673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.173141"
                                 y3="3.872692"
                                 z3="0.22845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.421108"
                                 y3="-2.470655"
                                 z3="-0.763193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.623604"
                                 y3="-1.633061"
                                 z3="-0.469139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.554748"
                                 y3="2.837678"
                                 z3="-0.43896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.884297"
                                 y3="1.038298"
                                 z3="0.234065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.598358"
                                 y3="-0.835026"
                                 z3="0.32437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.158711"
                                 y3="0.69323"
                                 z3="-0.282269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.952043"
                                 y3="-0.975133"
                                 z3="-0.695019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.765949"
                                 y3="0.237485"
                                 z3="0.047921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.364678"
                                 y3="-0.478837"
                                 z3="-1.014489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.234555"
                                 y3="-1.311658"
                                 z3="-1.215119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.621204"
                                 y3="-0.824472"
                                 z3="-0.637874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.186224"
                                 y3="0.291161"
                                 z3="1.05444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.376892"
                                 y3="2.69649"
                                 z3="0.853217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.865476"
                                 y3="1.543507"
                                 z3="-0.169445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.273839"
                                 y3="0.399418"
                                 z3="-0.890206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.839324"
                                 y3="1.514926"
                                 z3="0.799814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.83896"
                                 y3="-1.894644"
                                 z3="-0.922187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.780237"
                                 y3="0.49619"
                                 z3="0.439635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.34904"
                                 y3="-0.736891"
                                 z3="-1.411491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.354711"
                                 y3="-2.240786"
                                 z3="-1.783725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.905966"
                                 y3="-1.744913"
                                 z3="-1.15648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.395675"
                                 y3="0.203615"
                                 z3="1.805533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.79979"
                                 y3="2.709435"
                                 z3="1.872498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.441902"
                                 y3="3.672236"
                                 z3="0.344245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.214684"
                                 y3="-3.485893"
                                 z3="-0.934351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.07989"
                                 y3="0.481858"
                                 z3="-1.623318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.570496"
                                 y3="2.432039"
                                 z3="1.329667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.051236"
                                 y3="-2.804466"
                                 z3="-1.517235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">338.2312999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2783224 0.1006465 0.0800530</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= 14535 NPrTT= 75227 LenC2= 11362 LenP2D= 35035.</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= 270 RedAO= T EigKep= 5.14D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35.</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">-1551.14390271552</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.17635626925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032453553730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.10912021980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.067236049451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1550.99731547406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.888195254264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1548.64685985879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.350455615276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.82319699173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.176337132940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.82291331442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000283677307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.92209964666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099186332237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.93777058521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015670938557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.93803224111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261655900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94077768426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002745443149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94140156809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000623883830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94142218328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020615187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94142357993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001396651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138036299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043216938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94136595057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014412422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138429213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018341557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138355200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000740132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138513066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001578668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138534124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138536293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138536612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138536662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138536671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.94138536670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1551.94138537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545824954535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.700257374688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.573583110582e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241000 IEndB=      241000 NGot=   402653184 MDV=   402501995</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402501995 LenY=   402428654</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.74D+03 3.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 7.56D+02 5.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.77D+00 2.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.33D-03 6.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 9.13D-07 1.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.12D-10 1.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.59D-14 2.93D-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 547 with 108 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 269.39 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">386.853 38.040 267.632 6.061 27.527 153.692</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">808.636 175.305 578.640 40.294 98.871 396.882</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">PT3983.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 22:41:56 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-88.31163 -18.83304 -18.82868 -18.81851 -18.81850 -18.78944 -18.78783 -14.22905 -14.08365 -14.06260 -10.03509 -10.00163 -9.99339 -9.99109 -9.99071 -9.96783 -9.96556 -9.96491 -9.96432 -9.96410 -9.94413 -9.93637 -9.93467 -9.93110 -7.90343 -5.92344 -5.92150 -5.92037 -1.12838 -1.04923 -0.99500 -0.97348 -0.96623 -0.94982 -0.90194 -0.84713 -0.81413 -0.77818 -0.76944 -0.73621 -0.71741 -0.70784 -0.68970 -0.64906 -0.62662 -0.60874 -0.60075 -0.58565 -0.56485 -0.55944 -0.52150 -0.50805 -0.49959 -0.48786 -0.48648 -0.48018 -0.47884 -0.47872 -0.46274 -0.45496 -0.44674 -0.44532 -0.43173 -0.41873 -0.41349 -0.40610 -0.40118 -0.39020 -0.38706 -0.38010 -0.37022 -0.36598 -0.36053 -0.33760 -0.33442 -0.33117 -0.30963 -0.29362 -0.28838 -0.28630 -0.27991 -0.27405 -0.27035 -0.26409 -0.26164 -0.25567 -0.25323 -0.24989 -0.22700 -0.19811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.15891 -0.13006 -0.09108 -0.08970 -0.08858 -0.05484 -0.04414 -0.02244 -0.01177 -0.00005 0.00818 0.03349 0.03848 0.04674 0.05637 0.05929 0.08089 0.08701 0.08766 0.08979 0.11003 0.11214 0.12007 0.12356 0.13214 0.13730 0.14279 0.16361 0.16627 0.17168 0.17780 0.18596 0.19165 0.19581 0.20330 0.21621 0.22182 0.22841 0.23112 0.23322 0.24460 0.25189 0.26731 0.27840 0.28104 0.28970 0.29263 0.29284 0.29828 0.30710 0.31238 0.31811 0.32029 0.33148 0.33764 0.33998 0.34317 0.35049 0.35910 0.36194 0.36415 0.36872 0.36935 0.37701 0.38728 0.39122 0.39569 0.39911 0.40575 0.41175 0.41486 0.41843 0.42841 0.43608 0.44686 0.45759 0.46655 0.47681 0.48373 0.50253 0.50686 0.52327 0.52862 0.54115 0.54331 0.55149 0.57140 0.58069 0.58578 0.58953 0.59662 0.60166 0.61186 0.62040 0.62617 0.64721 0.65971 0.66850 0.67751 0.68240 0.69829 0.71305 0.72419 0.73111 0.73687 0.73998 0.75013 0.76797 0.78926 0.79449 0.80093 0.80905 0.81666 0.81811 0.82535 0.85005 0.86896 0.87431 0.89249 0.90533 0.91434 0.93607 0.95676 0.96190 0.96986 0.98590 1.00212 1.01229 1.02325 1.03250 1.03910 1.06061 1.07297 1.11648 1.13852 1.16556 1.18220 1.20029 1.20765 1.22053 1.30849 1.33965 1.34912 1.39356 1.41996 1.42426 1.47151 1.53182 1.54671 1.72157 1.72830 1.73624 5.04689 5.06322 5.11394 7.36964 22.21846 22.23738 22.43584 22.48319 22.48645 22.52469 22.53775 22.55962 22.57755 22.63313 22.66175 22.68849 22.72452 22.75315 31.32311 31.36275 31.49212 41.41202 41.42018 41.43115 41.50843 41.52293 41.53743 191.60907</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.957443 -0.262244 -0.253131 -0.523879 -0.501606 -0.194807 -0.194540 -0.469928 -0.000094 0.027646 0.223138 -0.055450 0.179212 0.505046 -0.468886 -0.324693 -0.389103 -0.198839 -0.194591 -0.202017 0.396040 -0.329270 -0.331600 -0.359075 0.285270 0.257501 0.232950 0.292455 0.295418 0.243668 0.244988 0.294331 0.298215 0.298477 0.221954</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.957443 -0.262244 -0.253131 -0.523879 -0.501606 -0.194807 -0.194540 -0.175597 -0.000094 0.027646 0.223138 -0.055450 0.179212 0.505046 -0.183616 -0.067192 -0.156153 0.093616 0.100827 0.286639 0.396040 -0.031055 -0.033123 -0.137121</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">2.21871976e+00 -1.39024197e-01 -7.64689355e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86853475e+02 3.80399863e+01 2.67631585e+02 6.06056053e+00 2.75269868e+01 1.53691597e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.6458 -2.2572 -0.3378 -0.0016 -0.0015 0.0007 7.9960 16.1068 24.5879</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">7.9530 16.0445 24.5236 37.8532 41.8815 53.3111 66.0935 87.1178 101.4539 115.6011 146.5053 166.3835 197.2728 203.0393 207.1663 218.9606 238.3771 269.5615 296.7789 338.2740 352.7054 363.0845 369.6780 397.9225 411.7532 430.0974 437.3666 471.3718 502.1363 505.5374 517.0883 565.4267 608.8389 612.1205 619.0919 662.0344 680.1919 681.0075 722.5516 736.6186 756.6236 778.0833 783.1269 803.2263 809.6502 814.5236 841.3101 853.7786 872.0502 894.0709 915.7917 935.4816 940.8284 950.5382 978.6516 991.6841 994.0176 1001.9915 1013.5256 1048.4341 1063.3542 1065.4688 1085.8665 1104.8384 1121.2742 1136.4589 1171.0512 1195.1538 1217.1408 1253.0444 1264.2095 1282.0390 1284.4912 1362.0010 1371.1206 1373.2433 1392.1565 1401.3407 1424.4649 1451.7701 1459.3624 1477.7883 1486.7407 1549.7357 1581.8941 1603.6630 1607.6882 1622.8379 2997.9686 3020.3513 3102.5206 3140.4963 3165.2229 3167.7395 3176.6908 3186.0981 3189.2388 3191.3924 3192.4216</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">9.4088 6.1400 5.9246 3.3930 4.2489 7.9195 6.3746 8.5848 8.5758 9.9081 10.3387 9.4405 6.4274 7.6498 5.0238 7.6653 7.9028 7.7974 5.1128 7.8154 7.6850 8.1589 6.3610 6.4551 2.8718 4.7957 3.5465 7.4626 4.7651 6.5044 5.0589 6.0916 4.4324 7.0757 5.2939 4.9226 7.9426 9.4901 4.2983 4.2181 3.1202 3.6647 8.1340 3.9597 1.4351 6.7166 9.4342 1.2440 1.5514 1.3864 1.5544 2.8287 1.6632 12.9912 4.3660 2.5119 1.9358 1.3935 3.6917 2.2984 3.7967 1.4690 4.2370 1.2816 1.0379 1.4123 1.2264 1.8001 8.9793 1.2887 3.4288 1.2452 1.2481 1.4890 6.4073 1.9108 5.8272 2.7378 6.8743 2.1681 4.0633 3.1867 1.2405 5.9088 6.2309 7.6889 8.4623 7.9719 1.0878 1.0540 1.1185 1.0900 1.0908 1.0907 1.0738 1.0954 1.0954 1.0966 1.0934</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0004 0.0009 0.0021 0.0029 0.0044 0.0133 0.0164 0.0384 0.0520 0.0780 0.1307 0.1540 0.1474 0.1858 0.1270 0.2165 0.2646 0.3338 0.2653 0.5269 0.5633 0.6337 0.5122 0.6022 0.2869 0.5227 0.3997 0.9769 0.7079 0.9794 0.7970 1.1475 0.9680 1.5620 1.1955 1.2712 2.1651 2.5931 1.3222 1.3485 1.0524 1.3072 2.9391 1.5052 0.5543 2.6255 3.9343 0.5343 0.6951 0.6530 0.7681 1.4585 0.8674 6.9157 2.4637 1.4554 1.1269 0.8243 2.2343 1.4886 2.5294 0.9826 2.9435 0.9218 0.7688 1.0747 0.9909 1.5149 7.8374 1.1921 3.2287 1.2059 1.2132 1.6274 7.0971 2.1230 6.6540 3.1676 8.2183 2.6922 5.0986 4.1003 1.6156 8.3611 9.1866 11.6503 12.8868 12.3698 5.7602 5.6649 6.3436 6.3339 6.4388 6.4482 6.3844 6.5516 6.5642 6.5803 6.5658</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0752 0.8332 0.0778 7.9709 7.0948 0.7330 0.0483 4.5507 2.4354 5.4177 14.7035 19.6444 24.5984 9.9157 8.5560 2.3750 4.6056 8.5021 10.8125 55.2241 37.4086 40.5070 7.4317 16.6317 0.0206 11.9647 5.5812 34.6317 65.1479 16.7407 38.6044 15.0211 10.8301 0.4472 0.2909 24.1313 20.9908 5.6212 2.1079 5.3321 108.9159 150.1512 51.3546 47.4098 54.5451 67.5756 28.2938 1.3678 43.2006 3.9412 41.2722 34.2037 14.4587 42.0225 140.1171 11.1003 1.6278 0.0974 3.4646 35.1089 29.2442 4.5053 4.3724 9.5170 0.0851 20.1693 12.3403 51.0557 261.5039 18.2049 295.7065 0.4503 8.1605 14.1606 49.0920 43.9503 62.0569 24.6741 43.3832 9.4257 209.6988 58.8994 26.5805 94.1422 21.2756 1.5027 0.2372 34.2178 42.4514 126.7133 26.4180 7.7084 3.6153 5.0466 38.2866 5.7056 3.4105 1.1187 3.5313</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="5.038391"
                        y3="0.442826"
                        z3="-0.178919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.780795"
                        y3="-1.106249"
                        z3="-0.750589"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.628975"
                        y3="0.041415"
                        z3="0.096082"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.211335"
                        y3="-0.666097"
                        z3="-1.011198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05576"
                        y3="-1.438877"
                        z3="-1.29134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.783985"
                        y3="-0.737362"
                        z3="-0.717081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.327105"
                        y3="0.174412"
                        z3="1.075654"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.31367"
                        y3="2.329011"
                        z3="1.131238"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.952951"
                        y3="1.586749"
                        z3="-0.041523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.393132"
                        y3="0.525594"
                        z3="-0.863342"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.936701"
                        y3="1.437463"
                        z3="0.927094"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.639579"
                        y3="-1.963557"
                        z3="-1.064769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.649134"
                        y3="0.297834"
                        z3="0.503705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.189894"
                        y3="-0.921354"
                        z3="-1.424038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.149663"
                        y3="-2.317529"
                        z3="-1.939554"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.094899"
                        y3="-1.5980"
                        z3="-1.316988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.546414"
                        y3="-0.006217"
                        z3="1.820414"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.727984"
                        y3="2.237187"
                        z3="2.149991"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.415648"
                        y3="3.343228"
                        z3="0.711329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.46595"
                        y3="-3.476571"
                        z3="-1.229736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.189642"
                        y3="0.700075"
                        z3="-1.590733"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.64192"
                        y3="2.294334"
                        z3="1.537819"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.826419"
                        y3="-2.823787"
                        z3="-1.737089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">338.2312999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,22,23,18,19,16,15,24,20,14,21,12,13,11,9,8,10,6,7,4,5,3,2,1/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:35SOOO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s6s7;s2;s1;s3s11;;s11s14;s13;s14s16;s12;s12;s2s3;s10;s18s21;s19s21;s9s14;s15;s16;s17;s18;s19;s20;s20;s8;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
