<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-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="-1.04691"
                        y3="-2.64607"
                        z3="-0.04365"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.52339"
                        y3="-0.05293"
                        z3="-0.03309"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37555"
                        y3="-1.5300"
                        z3="-0.05566"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.3314"
                        y3="2.26721"
                        z3="-0.02148"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27792"
                        y3="-0.4355"
                        z3="-0.05599"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.75627"
                        y3="0.87913"
                        z3="-0.04463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.29731"
                        y3="1.13809"
                        z3="-0.03242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0097"
                        y3="-1.34322"
                        z3="-0.04416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.98685"
                        y3="0.09572"
                        z3="-0.02124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.67892"
                        y3="-0.63814"
                        z3="-0.06745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65394"
                        y3="1.96558"
                        z3="-0.0450"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.86719"
                        y3="-2.93436"
                        z3="-0.06732"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.53704"
                        y3="0.45138"
                        z3="-0.06753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.02729"
                        y3="1.76126"
                        z3="-0.05627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67067"
                        y3="0.18169"
                        z3="-1.24165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.65224"
                        y3="0.16824"
                        z3="1.2102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.05967"
                        y3="0.33437"
                        z3="-1.21748"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.04141"
                        y3="0.32107"
                        z3="1.2086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.74338"
                        y3="0.40321"
                        z3="0.00117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.08215"
                        y3="-1.65295"
                        z3="-0.07621"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.26445"
                        y3="2.98617"
                        z3="-0.03628"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.50395"
                        y3="-3.47924"
                        z3="0.82691"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96895"
                        y3="-2.97543"
                        z3="-0.07586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.49036"
                        y3="-3.46906"
                        z3="-0.96206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.61719"
                        y3="0.29291"
                        z3="-0.07639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.71033"
                        y3="2.60896"
                        z3="-0.05644"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.13344"
                        y3="0.12725"
                        z3="-2.18604"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.10086"
                        y3="0.10349"
                        z3="2.14574"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.18575"
                        y3="3.13888"
                        z3="-0.02046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61003"
                        y3="0.39908"
                        z3="-2.15493"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57765"
                        y3="0.37546"
                        z3="2.15484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.82526"
                        y3="0.52057"
                        z3="0.00999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C15H13N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.24559999999985</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/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/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-1020.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=000252878.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">000252878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 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 12.0000000 1.0078250 1.0078250 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="32">0 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 7 8 9 5 8 12 7 29 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 30 19 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.6653 1.4464 1.3888 1.471 1.4185 1.3978 1.488 1.2924 1.0135 1.4144 1.4156 1.4818 1.4093 1.4016 1.4016 1.3869 1.092 1.3885 1.0924 1.1084 1.1026 1.1084 1.4056 1.0918 1.0886 1.3976 1.0879 1.3975 1.0879 1.399 1.089 1.3991 1.089 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 7 8 5 5 8 7 3 3 6 5 5 7 2 2 4 1 1 2 2 2 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 9 9 8 12 12 29 6 10 10 7 11 11 4 6 6 2 3 3 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 30 30 19 31 31 18 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">123.721 118.7686 117.5104 121.8236 121.2007 116.9757 120.2097 118.8514 121.2729 119.8757 121.7103 118.7905 119.4993 116.3197 114.5038 129.1764 119.7668 120.8434 119.3898 118.9844 118.9863 122.0215 119.9932 119.9022 120.1045 121.1018 119.5453 119.3528 110.4485 111.4313 110.4448 108.3865 107.6208 108.3926 120.5107 119.8771 119.6121 119.7281 120.3969 119.875 118.4602 120.7903 120.7492 118.46 120.7888 120.7508 120.4072 119.5967 119.9961 120.4074 119.5998 119.9927 120.2419 119.8808 119.8773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 8 9 9 7 7 9 9 7 7 8 8 8 8 12 12 5 5 12 12 5 5 5 8 8 8 29 29 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 2 2 16 16 2 2 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 30 30 16 16 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 6 4 6 1 3 1 3 15 16 15 16 6 10 6 10 1 2 1 2 22 23 24 22 23 24 2 6 7 11 7 11 13 20 13 20 2 4 2 4 14 21 14 21 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 11 26 11 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">179.9969 -0.001 -0.0123 179.9898 179.9921 -0.0107 0.0012 179.9984 89.5156 -89.4873 -90.493 90.5041 -0.0139 179.988 179.9997 0.0017 -179.9844 0.0185 0.0025 -179.9946 120.5181 -0.0127 -120.5486 -59.4689 -179.9997 59.4644 -179.9944 0.0031 0.0016 -179.9984 179.9996 -0.0004 179.9978 -0.0031 -0.0002 179.9989 0.0056 -179.992 -179.9945 0.008 0.0005 -179.9991 -179.9995 0.0009 -179.4537 0.7639 -0.4825 179.7352 179.4534 -0.7641 0.4821 -179.7353 0.0006 -179.9996 -179.9985 0.0014 0.0 179.9998 179.9995 -0.0007 -0.0005 179.9997 179.9996 -0.0001 0.2008 -179.7538 179.9832 0.0286 -0.2001 179.7548 -179.9828 -0.0279 0.0666 -179.9023 -179.9789 0.0521 -0.067 179.902 179.9783 -0.0528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 53087 LenC2= 9363 LenP2D= 30428.</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= 224 RedAO= T EigKep= 5.63D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 179</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="90">0.00528 0.00752 0.01097 0.01208 0.01289 0.01524 0.01575 0.01670 0.01703 0.01778 0.01783 0.01813 0.02027 0.02049 0.02086 0.02088 0.02091 0.02099 0.02103 0.02105 0.02112 0.02113 0.02124 0.02127 0.02140 0.02183 0.03115 0.07202 0.07397 0.12681 0.15826 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16036 0.16322 0.21793 0.21999 0.22000 0.22292 0.22888 0.23610 0.24569 0.24709 0.24989 0.25000 0.25000 0.26049 0.29950 0.32034 0.32774 0.32827 0.33526 0.33777 0.34405 0.34544 0.34617 0.34872 0.34930 0.34956 0.34988 0.35017 0.35060 0.35195 0.35584 0.38592 0.39088 0.40439 0.41297 0.41646 0.41742 0.42418 0.43732 0.44377 0.45117 0.45465 0.45643 0.45835 0.46361 0.46568 0.48307 0.51342 0.61525 0.63294</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61027703D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00137764 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">3.24809 2.70494 2.65023 2.76934 2.68352 2.66031 2.80229 2.48032 1.95810 2.70146 2.69370 2.80985 2.67818 2.66195 2.66192 2.65704 2.06122 2.65298 2.07130 2.08278 2.06937 2.08279 2.67358 2.06963 2.06726 2.66702 2.06866 2.66696 2.06865 2.67294 2.07018 2.67296 2.07019 2.07072 2.19326 2.02955 2.06037 2.14244 2.12230 2.01845 1.97446 2.08011 2.13480 2.06828 2.10465 2.08495 2.09359 2.03797 2.00285 2.24237 2.12107 2.11905 2.04307 2.08461 2.08417 2.11403 2.10967 2.11763 2.05589 2.12521 2.07843 2.07954 1.91597 1.92703 1.91605 1.91455 1.87489 1.91463 2.10657 2.07856 2.09805 2.07169 2.10457 2.10693 2.08289 2.09014 2.11014 2.08288 2.09022 2.11007 2.09677 2.08973 2.09668 2.09680 2.08979 2.09660 2.09291 2.09513 2.09514 3.14125 -0.00038 -0.00064 3.14092 -3.14142 0.00007 0.00047 -3.14123 1.55708 -1.55511 -1.58478 1.58621 -0.00029 3.14133 -3.14134 0.00029 -3.14141 0.00029 -0.00034 3.14137 2.11383 0.00094 -2.11212 -1.02725 -3.14015 1.02998 3.14151 -0.00004 -0.00006 3.14155 3.14151 -0.00007 -3.14154 0.00004 0.00008 -3.14152 0.00037 -3.14126 -3.14124 0.00031 0.00001 3.14154 -3.14157 -0.00004 -3.12588 0.02160 -0.01421 3.13327 3.12591 -0.02127 0.01423 -3.13295 -0.00003 3.14152 3.14157 -0.00007 0.00004 -3.14157 -3.14148 0.00009 -0.00003 3.14158 -3.14158 0.00003 0.00522 -3.13598 3.14085 -0.00034 -0.00526 3.13605 -3.14120 0.00011 0.00350 -3.14040 -3.13848 0.00080 -0.00348 3.14042 3.13839 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">-0.00027 -0.00007 -0.00025 0.00001 0.00040 0.00018 0.00013 0.00026 -0.00005 0.00018 0.00013 -0.00018 -0.00004 0.00000 0.00000 0.00009 -0.00008 0.00007 -0.00001 -0.00002 -0.00010 -0.00002 -0.00009 0.00000 0.00001 0.00008 -0.00003 0.00009 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00031 -0.00034 -0.00006 0.00002 0.00004 -0.00005 -0.00014 0.00026 -0.00013 -0.00001 0.00004 -0.00003 0.00007 0.00015 -0.00021 -0.00054 0.00051 0.00003 -0.00003 -0.00003 0.00007 0.00006 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00003 0.00005 0.00003 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00031 0.00024 0.00002 -0.00007 0.00020 0.00023 -0.00009 -0.00031 -0.00011 0.00004 0.00020 0.00018 0.00021 0.00005 0.00005 0.00003 0.00000 0.00006 0.00000 -0.00006 -0.00010 -0.00006 0.00018 0.00003 0.00006 0.00014 0.00006 0.00014 0.00006 0.00014 0.00008 0.00014 0.00008 0.00007 0.00022 0.00007 -0.00029 0.00003 0.00015 -0.00018 0.00011 -0.00004 0.00010 -0.00006 0.00014 0.00004 -0.00018 0.00009 -0.00022 0.00012 -0.00020 0.00033 -0.00013 0.00003 0.00003 -0.00004 0.00003 0.00003 -0.00005 0.00000 -0.00012 0.00011 0.00007 0.00006 0.00007 -0.00008 -0.00004 -0.00008 0.00003 0.00003 -0.00006 -0.00004 0.00010 -0.00006 0.00006 -0.00007 0.00000 0.00006 -0.00007 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00040 -0.00042 0.00039 -0.00043 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00019 -0.00040 0.00064 0.00044 0.00019 0.00040 -0.00064 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00023 -0.00021 -0.00002 0.00000 0.00023 0.00021 0.00002 0.00000 -0.00017 0.00006 -0.00019 0.00004 0.00017 -0.00006 0.00019 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">-0.00115 -0.00077 -0.00049 0.00017 0.00054 -0.00016 0.00051 0.00104 0.00018 0.00037 -0.00007 -0.00087 -0.00051 -0.00008 -0.00008 0.00015 -0.00022 0.00002 -0.00002 0.00005 -0.00009 0.00006 -0.00056 -0.00006 -0.00009 -0.00010 -0.00019 -0.00009 -0.00019 -0.00024 -0.00013 -0.00024 -0.00013 -0.00014 -0.00050 0.00093 -0.00044 -0.00011 -0.00011 0.00022 -0.00063 -0.00033 0.00075 -0.00042 -0.00030 0.00011 0.00018 0.00011 0.00089 -0.00100 -0.00132 0.00098 0.00034 -0.00014 -0.00016 0.00034 0.00029 -0.00005 -0.00024 0.00009 0.00044 -0.00053 -0.00023 0.00014 -0.00016 0.00007 0.00007 0.00011 -0.00015 0.00001 0.00014 0.00008 -0.00038 0.00030 -0.00030 0.00024 0.00006 -0.00030 0.00024 0.00006 0.00014 -0.00004 -0.00010 0.00014 -0.00004 -0.00010 -0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00014 -0.00005 0.00011 0.00065 -0.00075 0.00068 -0.00073 0.00020 0.00021 0.00016 0.00017 -0.00005 -0.00021 -0.00002 -0.00018 0.00080 0.00077 0.00064 0.00076 0.00074 0.00061 0.00001 0.00001 -0.00010 -0.00009 -0.00011 -0.00009 0.00007 0.00011 0.00007 0.00012 0.00003 0.00003 0.00001 0.00002 0.00005 0.00004 0.00006 0.00006 -0.00037 -0.00084 0.00104 0.00057 0.00038 0.00084 -0.00104 -0.00057 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 -0.00027 -0.00046 0.00020 0.00002 0.00027 0.00045 -0.00020 -0.00002 -0.00048 0.00013 -0.00030 0.00031 0.00049 -0.00012 0.00030 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">-0.00084 -0.00054 -0.00046 0.00010 0.00074 0.00007 0.00042 0.00073 0.00008 0.00042 0.00012 -0.00070 -0.00030 -0.00004 -0.00004 0.00018 -0.00023 0.00008 -0.00002 0.00000 -0.00020 0.00001 -0.00038 -0.00003 -0.00003 0.00004 -0.00013 0.00004 -0.00013 -0.00010 -0.00005 -0.00010 -0.00005 -0.00007 -0.00028 0.00100 -0.00073 -0.00009 0.00004 0.00004 -0.00052 -0.00037 0.00085 -0.00048 -0.00016 0.00015 0.00000 0.00020 0.00068 -0.00088 -0.00152 0.00131 0.00022 -0.00011 -0.00013 0.00030 0.00032 -0.00003 -0.00029 0.00009 0.00032 -0.00041 -0.00015 0.00020 -0.00009 -0.00001 0.00003 0.00003 -0.00012 0.00005 0.00007 0.00004 -0.00028 0.00024 -0.00024 0.00017 0.00007 -0.00024 0.00017 0.00007 0.00011 -0.00003 -0.00009 0.00011 -0.00003 -0.00009 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 0.00013 -0.00006 0.00012 0.00105 -0.00117 0.00107 -0.00115 0.00019 0.00019 0.00016 0.00016 -0.00003 -0.00021 0.00000 -0.00018 0.00071 0.00070 0.00060 0.00068 0.00067 0.00057 0.00000 0.00001 -0.00009 -0.00008 -0.00009 -0.00008 0.00006 0.00010 0.00007 0.00011 0.00002 0.00002 0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 -0.00057 -0.00124 0.00168 0.00101 0.00057 0.00124 -0.00168 -0.00101 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00050 -0.00066 0.00018 0.00002 0.00050 0.00066 -0.00018 -0.00002 -0.00066 0.00019 -0.00049 0.00035 0.00066 -0.00018 0.00050 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">3.24726 2.70440 2.64976 2.76943 2.68426 2.66038 2.80270 2.48105 1.95818 2.70188 2.69383 2.80916 2.67789 2.66191 2.66188 2.65722 2.06099 2.65306 2.07128 2.08277 2.06918 2.08280 2.67320 2.06960 2.06723 2.66706 2.06853 2.66700 2.06852 2.67284 2.07013 2.67286 2.07014 2.07065 2.19298 2.03056 2.05965 2.14236 2.12234 2.01849 1.97393 2.07974 2.13565 2.06780 2.10449 2.08510 2.09360 2.03817 2.00352 2.24149 2.11955 2.12036 2.04328 2.08449 2.08404 2.11432 2.10999 2.11760 2.05559 2.12530 2.07875 2.07913 1.91581 1.92724 1.91596 1.91453 1.87492 1.91466 2.10645 2.07861 2.09812 2.07173 2.10428 2.10717 2.08265 2.09032 2.11021 2.08264 2.09040 2.11013 2.09688 2.08971 2.09659 2.09691 2.08976 2.09651 2.09288 2.09515 2.09515 3.14120 -0.00042 -0.00066 3.14090 -3.14146 0.00020 0.00041 -3.14111 1.55813 -1.55628 -1.58371 1.58506 -0.00010 3.14153 -3.14118 0.00045 -3.14145 0.00008 -0.00034 3.14119 2.11454 0.00163 -2.11153 -1.02657 -3.13948 1.03055 3.14152 -0.00004 -0.00015 3.14147 3.14141 -0.00016 -3.14148 0.00015 0.00015 -3.14141 0.00038 -3.14125 -3.14123 0.00032 0.00006 3.14157 -3.14151 0.00001 -3.12645 0.02036 -0.01252 3.13428 3.12648 -0.02003 0.01254 -3.13396 -0.00004 3.14151 3.14153 -0.00011 0.00006 -3.14157 -3.14146 0.00010 -0.00007 3.14156 3.14157 0.00001 0.00471 -3.13665 3.14103 -0.00033 -0.00476 3.13671 -3.14138 0.00009 0.00285 -3.14021 -3.13898 0.00115 -0.00283 3.14024 3.13889 -0.00123</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">0.000543 0.000096 0.007223 0.001378</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">-2.366085e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 7 8 9 5 8 12 7 29 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 30 19 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7188 1.4314 1.4024 1.4655 1.4201 1.4078 1.4829 1.3125 1.0362 1.4296 1.4254 1.4869 1.4172 1.4086 1.4086 1.406 1.0908 1.4039 1.0961 1.1022 1.0951 1.1022 1.4148 1.0952 1.0939 1.4113 1.0947 1.4113 1.0947 1.4145 1.0955 1.4145 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 7 8 5 5 8 7 3 3 6 5 5 7 2 2 4 1 1 2 2 2 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 9 9 8 12 12 29 6 10 10 7 11 11 4 6 6 2 3 3 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 30 30 19 31 31 18 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">125.6646 116.2847 118.0507 122.7528 121.5987 115.6485 113.128 119.1815 122.3148 118.5037 120.5874 119.4587 119.954 116.7671 114.7546 128.4782 121.5284 121.4125 117.0591 119.4392 119.414 121.1249 120.8753 121.3311 117.7936 121.7656 119.0854 119.1489 109.7768 110.4109 109.7817 109.6955 107.4234 109.7004 120.6977 119.0929 120.2094 118.699 120.5827 120.7183 119.3406 119.7563 120.9022 119.3403 119.761 120.8979 120.1361 119.733 120.1309 120.1379 119.7359 120.1262 119.9149 120.0423 120.0427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 8 9 9 7 7 9 9 7 7 8 8 8 8 12 12 5 5 12 12 5 5 5 8 8 8 29 29 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 2 2 16 16 2 2 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 30 30 16 16 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">4 6 4 6 1 3 1 3 15 16 15 16 6 10 6 10 1 2 1 2 22 23 24 22 23 24 2 6 7 11 7 11 13 20 13 20 2 4 2 4 14 21 14 21 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 11 26 11 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">179.9801 -0.0218 -0.0365 179.9616 -179.9898 0.0039 0.027 -179.9793 89.2141 -89.1015 -90.8011 90.8833 -0.0165 179.9852 -179.9852 0.0165 -179.9898 0.0165 -0.0193 179.987 121.1136 0.0536 -121.0158 -58.8571 -179.9172 59.0134 179.9954 -0.0024 -0.0034 179.9974 179.995 -0.0042 -179.9969 0.0025 0.0048 -179.9958 0.0209 -179.9812 -179.9798 0.018 0.0007 179.9968 -179.9986 -0.0025 -179.1 1.2373 -0.814 179.5233 179.1016 -1.2185 0.8151 -179.5049 -0.0017 179.9956 179.9988 -0.0039 0.0025 -179.9986 -179.9936 0.0053 -0.0019 179.9991 180.0008 0.0019 0.2989 -179.6785 179.9577 -0.0197 -0.3013 179.6824 -179.9774 0.0062 0.2008 -179.9316 -179.8219 0.0456 -0.1996 179.9328 179.8168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</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="-1.046907"
                                 y3="-2.646067"
                                 z3="-0.043652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.523385"
                                 y3="-0.052931"
                                 z3="-0.033085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.375552"
                                 y3="-1.530004"
                                 z3="-0.055659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.331399"
                                 y3="2.267207"
                                 z3="-0.021476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.277922"
                                 y3="-0.435497"
                                 z3="-0.055987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.75627"
                                 y3="0.879134"
                                 z3="-0.044625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.297314"
                                 y3="1.138087"
                                 z3="-0.032422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.009699"
                                 y3="-1.343221"
                                 z3="-0.044155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.986848"
                                 y3="0.095717"
                                 z3="-0.02124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.678923"
                                 y3="-0.638136"
                                 z3="-0.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.653937"
                                 y3="1.965579"
                                 z3="-0.044999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.86719"
                                 y3="-2.934361"
                                 z3="-0.067322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.537037"
                                 y3="0.451377"
                                 z3="-0.067527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.027291"
                                 y3="1.761257"
                                 z3="-0.05627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.67067"
                                 y3="0.181686"
                                 z3="-1.241645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.652243"
                                 y3="0.168237"
                                 z3="1.210202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.059668"
                                 y3="0.334372"
                                 z3="-1.217478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041405"
                                 y3="0.321068"
                                 z3="1.208599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.743382"
                                 y3="0.403208"
                                 z3="0.001171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.082149"
                                 y3="-1.652946"
                                 z3="-0.076207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.264446"
                                 y3="2.986169"
                                 z3="-0.036277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.503945"
                                 y3="-3.479235"
                                 z3="0.82691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.96895"
                                 y3="-2.975431"
                                 z3="-0.075857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.490357"
                                 y3="-3.469059"
                                 z3="-0.962062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.617192"
                                 y3="0.292909"
                                 z3="-0.076385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.710325"
                                 y3="2.608958"
                                 z3="-0.056438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.133444"
                                 y3="0.127254"
                                 z3="-2.186043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.100858"
                                 y3="0.103488"
                                 z3="2.145743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.185747"
                                 y3="3.138878"
                                 z3="-0.020464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.61003"
                                 y3="0.399077"
                                 z3="-2.154928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.577653"
                                 y3="0.375461"
                                 z3="2.154843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.825258"
                                 y3="0.520567"
                                 z3="0.009985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H13N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.24559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.645476 0.000000 2.667217 2.405871 0.000000 4.965149 2.328097 4.163371 0.000000 3.992651 2.827402 1.418526 3.756908 0.000000 4.503870 2.462865 2.439060 2.507119 1.414392 0.000000 4.015828 1.446399 2.877820 1.292405 2.529729 1.481809 0.000000 1.665295 1.388828 1.397834 3.624803 2.461161 2.838575 2.500257 0.000000 2.898512 1.471041 3.734955 2.730546 4.297867 3.824294 2.510788 2.445442 0.000000 5.134766 4.242999 2.470038 4.952354 1.415626 2.449331 3.819879 3.755479 5.713286 0.000000 5.912996 3.764293 3.722027 3.000627 2.430365 1.409315 2.497714 4.247719 5.003382 2.798291 0.000000 2.928419 3.744150 1.487973 5.647318 2.532420 3.815175 4.364695 2.460686 4.902765 2.924898 4.962749 0.000000 6.385543 5.085606 3.731085 5.196251 2.426990 2.813568 4.295120 4.888142 6.533736 1.386866 2.416481 4.311764 0.000000 6.721023 4.899027 4.226597 4.388095 2.808206 2.436352 3.781751 5.092663 6.240602 2.424577 1.388516 5.168654 1.405615 0.000000 3.473900 2.475176 4.550644 3.363094 5.125940 4.638652 3.344526 3.292429 1.401568 6.509084 5.741574 5.628584 7.307690 6.983039 0.000000 3.474127 2.475220 4.550776 3.362889 5.125842 4.638421 3.344340 3.292561 1.401592 6.508940 5.741212 5.628806 7.307428 6.982681 2.451953 0.000000 4.397455 3.749412 5.862366 4.366493 6.488976 5.957977 4.586241 4.537979 2.405104 7.883789 7.007713 6.865502 8.674066 8.293570 1.397574 2.811063 0.000000 4.397618 3.749416 5.862443 4.366313 6.488872 5.957772 4.586081 4.538051 2.405097 7.883644 7.007391 6.865660 8.673820 8.293244 2.811056 1.397545 2.426182 0.000000 4.792078 4.244716 6.417312 4.789635 7.071450 6.517214 5.094094 5.045773 2.773722 8.486715 7.560652 7.405655 9.280798 8.875376 2.426891 2.426897 1.399038 1.399072 0.000000 5.224420 4.875741 2.709466 5.903389 2.176655 3.438334 4.702846 4.103678 6.316136 1.092020 3.890307 2.558935 2.152945 3.414702 7.093989 7.093912 8.458198 8.458108 9.062216 0.000000 6.533544 4.124093 4.602861 2.693610 3.421749 2.167466 2.699080 4.890339 5.140860 3.890669 1.092421 5.933924 3.404529 2.146726 5.802879 5.802438 6.958569 6.958178 7.468785 4.982673 0.000000 2.821151 4.072986 2.143575 6.091785 3.262344 4.451811 4.849131 2.759063 5.068064 3.688123 5.632824 1.108371 5.044737 5.883030 5.925257 5.543001 7.048185 6.733416 7.401642 3.286044 6.566955 0.000000 4.029470 4.554036 2.151415 6.195201 2.632333 4.040945 4.905156 3.396684 5.830512 2.442761 4.951138 1.102558 3.768551 4.853523 6.567478 6.567679 7.852360 7.852503 8.420285 1.728635 6.003213 1.793055 0.000000 2.821082 4.072847 2.143521 6.091654 3.262473 4.451874 4.849059 2.758969 5.067912 3.688398 5.632958 1.108361 5.045024 5.883256 5.542585 5.925351 6.733060 7.048207 7.401471 3.286395 6.567059 1.789053 1.793116 0.000000 7.283465 6.150461 4.616812 6.267903 3.417852 3.905302 5.386776 5.860022 7.606796 2.150305 3.402894 4.947511 1.091753 2.164310 8.370117 8.369851 9.743995 9.743740 10.361451 2.478449 4.300717 5.653655 4.206570 5.653989 0.000000 7.794945 5.871790 5.315235 5.053414 3.896831 3.423284 4.651742 6.156175 7.153303 3.406983 2.154716 6.229921 2.164557 1.088638 7.859736 7.859320 9.134251 9.133868 9.707792 4.307995 2.474878 6.937382 5.849629 6.937625 2.487346 0.000000 3.669020 2.694436 4.426973 3.537247 4.930921 4.503429 3.401243 3.355633 2.169990 6.233608 5.557205 5.465120 7.006317 6.720160 1.087870 3.435886 2.165954 3.898907 3.416406 6.801038 5.668891 5.942663 6.333559 5.250098 8.034330 7.584935 0.000000 3.669375 2.694472 4.427177 3.536878 4.930703 4.502974 3.400886 3.355826 2.169994 6.233306 5.556510 5.465491 7.005801 6.719469 3.435869 1.087867 3.898910 2.165942 3.416424 6.800860 5.668063 5.250698 6.333893 5.942926 8.033805 7.584141 4.331974 0.000000 5.914859 3.269659 4.818229 1.013534 4.141813 2.752012 2.003935 4.486421 3.739117 5.144932 2.732983 6.301879 5.114548 4.081248 4.288984 4.288757 5.227011 5.226802 5.637435 6.176296 2.084361 6.801111 6.718189 6.800989 6.132150 4.555647 4.374730 4.374312 0.000000 5.140645 4.626791 6.629893 5.133051 7.248859 6.724107 5.397517 5.352944 3.394957 8.610466 7.724697 7.577881 9.382367 8.992398 2.154637 3.900041 1.088989 3.412145 2.160223 9.169834 7.644616 7.830284 8.552823 7.321211 10.436843 9.805929 2.491653 4.987894 5.921311 0.000000 5.140932 4.626839 6.630065 5.132810 7.248747 6.723833 5.397317 5.353099 3.394976 8.610285 7.724226 7.578188 9.382018 8.991914 3.900034 2.154644 3.412117 1.088990 2.160217 9.169743 7.644025 7.321743 8.553112 7.830465 10.436477 9.805346 4.987891 2.491699 5.921015 4.309957 0.000000 5.732633 5.332974 7.487377 5.764914 8.159653 7.590199 6.153781 6.107157 3.861977 9.574865 8.601618 8.433046 10.362816 9.930580 3.410695 3.410672 2.158389 2.158381 1.088258 10.143387 8.457224 8.389458 9.464009 8.389292 11.445040 10.740777 4.313551 4.313534 6.556574 2.485636 2.485556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7015405 0.2467751 0.1955288</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.99421 -9.97853 -9.94222 -9.94031 -9.93915 -9.92836 -9.92827 -9.92678 -9.92036 -9.89847 -9.89844 -9.89682 -9.89672 -9.89610 -7.62775 -5.65115 -5.64421 -5.63784 -0.94217 -0.88527 -0.83080 -0.79752 -0.77310 -0.72619 -0.71588 -0.68649 -0.67492 -0.66876 -0.65060 -0.61212 -0.57575 -0.56017 -0.55085 -0.54627 -0.53024 -0.49848 -0.46682 -0.46153 -0.45506 -0.43559 -0.43355 -0.41995 -0.41534 -0.40864 -0.40795 -0.38236 -0.37651 -0.37134 -0.36681 -0.34862 -0.34402 -0.32997 -0.32772 -0.31827 -0.31643 -0.30834 -0.30130 -0.27577 -0.24731 -0.22738 -0.22136 -0.20854 -0.20533 -0.19026 -0.16652</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.08197 -0.06435 -0.03203 -0.02920 -0.02645 0.01718 0.05277 0.06729 0.07401 0.09078 0.09779 0.10617 0.10820 0.11343 0.11784 0.12596 0.13979 0.14350 0.14883 0.15257 0.15401 0.15763 0.16556 0.16561 0.18970 0.19137 0.20980 0.21188 0.21525 0.22756 0.23056 0.24296 0.24895 0.25157 0.25781 0.26333 0.26877 0.27340 0.27708 0.29158 0.30086 0.30286 0.31131 0.31810 0.32893 0.33073 0.33444 0.34380 0.34449 0.35102 0.35570 0.36278 0.36826 0.36930 0.37492 0.37816 0.38693 0.38854 0.39727 0.40859 0.41357 0.42395 0.42837 0.43340 0.43836 0.44875 0.45075 0.46115 0.47625 0.47742 0.48160 0.49405 0.50950 0.52657 0.53199 0.53578 0.55877 0.57182 0.58084 0.59831 0.61226 0.61512 0.62349 0.62820 0.64152 0.64968 0.66442 0.66450 0.69263 0.70816 0.72386 0.73789 0.73882 0.76191 0.79481 0.81397 0.83346 0.86776 0.89140 0.91002 0.92500 0.92911 0.93010 0.93990 0.96108 0.96415 0.97312 0.98726 1.00327 1.01955 1.04997 1.06483 1.06655 1.07797 1.09571 1.12895 1.14543 1.14892 1.17447 1.19879 1.21140 1.24688 1.27294 1.30252 1.32638 1.33645 1.41646 1.46936 1.49567 1.52378 1.55227 5.16880 5.22501 5.26835 7.49187 22.27594 22.36490 22.44007 22.50829 22.54821 22.55168 22.56173 22.56947 22.62095 22.65210 22.66339 22.68650 22.69642 22.78075 22.79722 31.50021 31.53504 31.56831 191.74818</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4615.9996 -1713.1722 -356.9658 -102.6954 11.4109 -58.2557 -5.8017 20.7405 -5.5089 -1173.5499 -949.9309 -382.8217 -1.9650 3.4645 -39.2279</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>
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                                 y3="-2.780069"
                                 z3="-0.045698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.516491"
                                 y3="-0.106929"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
                                 id="a3"
                                 x3="1.38522"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.382942"
                                 y3="2.226712"
                                 z3="-0.022074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.459583"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.740815"
                                 y3="0.866037"
                                 z3="-0.044678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-2.962954"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.018267"
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                              <property dictRef="g:atomicType">
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                                 x3="-2.665085"
                                 y3="0.182864"
                                 z3="-1.242675">
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                                 y3="0.375856"
                                 z3="-1.228242">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-4.043515"
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                                 x3="-4.755049"
                                 y3="0.464484"
                                 z3="0.00221">
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                                 y3="-1.611613"
                                 z3="-0.076395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.20747"
                                 y3="2.987915"
                                 z3="-0.035504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.507651"
                                 y3="-3.49887"
                                 z3="0.819633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.976613"
                                 y3="-2.979169"
                                 z3="-0.074521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.496909"
                                 y3="-3.488286"
                                 z3="-0.957097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.629656"
                                 y3="0.337233"
                                 z3="-0.075229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.682397"
                                 y3="2.677374"
                                 z3="-0.054679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.117084"
                                 y3="0.111809"
                                 z3="-2.187656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.082554"
                                 y3="0.090635"
                                 z3="2.146165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.240683"
                                 y3="3.054218"
                                 z3="-0.021828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.610225"
                                 y3="0.456373"
                                 z3="-2.173891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.575552"
                                 y3="0.434852"
                                 z3="2.175501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.840644"
                                 y3="0.613217"
                                 z3="0.011615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H13N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.24559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.728041 0.000000 2.731015 2.396859 0.000000 5.052530 2.337490 4.184465 0.000000 4.064287 2.814561 1.420059 3.779718 0.000000 4.598235 2.458090 2.457599 2.522358 1.429551 0.000000 4.091419 1.431392 2.878837 1.312530 2.533329 1.486910 0.000000 1.718817 1.402439 1.407774 3.661791 2.482239 2.879419 2.521220 0.000000 2.995316 1.465471 3.735102 2.675242 4.280030 3.795277 2.460552 2.459146 0.000000 5.220123 4.239941 2.492516 4.971868 1.425445 2.453649 3.825016 3.790893 5.705410 0.000000 6.015297 3.767713 3.750490 3.017881 2.458644 1.417234 2.514720 4.296509 4.972622 2.806846 0.000000 2.948361 3.729515 1.482905 5.662444 2.534231 3.831652 4.360199 2.447052 4.905522 2.959629 4.992754 0.000000 6.493585 5.098284 3.773419 5.224320 2.462901 2.829621 4.316357 4.945136 6.530515 1.406043 2.424909 4.365657 0.000000 6.844660 4.922578 4.279628 4.421196 2.859814 2.464623 3.816082 5.163474 6.235205 2.451465 1.403897 5.227620 1.414797 0.000000 3.575626 2.482157 4.568310 3.297780 5.121786 4.616695 3.301868 3.319120 1.408641 6.514664 5.711587 5.652389 7.313009 6.979883 0.000000 3.577243 2.481826 4.568109 3.296403 5.120734 4.615136 3.300576 3.319422 1.408626 6.513426 5.709521 5.652450 7.311280 6.977790 2.453535 0.000000 4.513455 3.773241 5.901402 4.292308 6.500223 5.943591 4.551711 4.582785 2.434008 7.904649 6.976891 6.916240 8.687886 8.290691 1.411325 2.828475 0.000000 4.514690 3.772989 5.901209 4.291237 6.499362 5.942354 4.550749 4.582963 2.433965 7.903598 6.975181 6.916248 8.686404 8.288909 2.828446 1.411293 2.448873 0.000000 4.916917 4.277056 6.467448 4.713954 7.091558 6.508433 5.064471 5.100214 2.811708 8.516835 7.532323 7.469841 9.301333 8.875791 2.448877 2.448882 1.414458 1.414470 0.000000 5.339975 4.902853 2.764802 5.939641 2.199677 3.455698 4.726362 4.168832 6.348325 1.090752 3.896881 2.639976 2.144046 3.422291 7.142818 7.141885 8.527856 8.527040 9.143772 0.000000 6.629636 4.122866 4.627276 2.699971 3.448238 2.172606 2.712675 4.933137 5.094191 3.902929 1.096083 5.959867 3.417893 2.161331 5.750423 5.748157 6.896756 6.894854 7.405795 4.992902 0.000000 2.804102 4.041196 2.125978 6.088111 3.254920 4.455762 4.827184 2.720644 5.056695 3.719804 5.652252 1.102159 5.096226 5.935680 5.934645 5.555852 7.088040 6.774621 7.456392 3.368134 6.580227 0.000000 4.042534 4.522519 2.128576 6.196011 2.615298 4.039023 4.885713 3.374941 5.813662 2.463789 4.965988 1.095065 3.812599 4.899315 6.572047 6.571295 7.883179 7.882513 8.464233 1.801676 6.016577 1.796510 0.000000 2.806184 4.042188 2.126046 6.088456 3.254416 4.455572 4.827532 2.721854 5.058297 3.718655 5.651807 1.102166 5.095074 5.934843 5.557076 5.936953 6.776324 7.090558 7.458663 3.366620 6.579924 1.776794 1.796570 0.000000 7.381202 6.162312 4.651520 6.302721 3.447262 3.924749 5.411536 5.910464 7.605159 2.161921 3.422421 4.993852 1.095201 2.181835 8.377917 8.376152 9.761148 9.759607 10.385774 2.447175 4.328862 5.701525 4.247018 5.700165 0.000000 7.922712 5.897559 5.373529 5.085451 3.953758 3.454554 4.689121 6.230640 7.144572 3.444396 2.174950 6.297415 2.186222 1.093947 7.849803 7.847484 9.119077 9.117063 9.693581 4.322013 2.494407 6.999244 5.908179 6.998360 2.524675 0.000000 3.750526 2.692131 4.429682 3.488525 4.915974 4.477119 3.361238 3.368322 2.171005 6.227279 5.526550 5.471552 7.003008 6.713231 1.094688 3.439750 2.185654 3.923042 3.446556 6.833633 5.621878 5.934602 6.321807 5.247467 8.032755 7.573946 0.000000 3.753526 2.691676 4.429487 3.486081 4.914130 4.474281 3.358960 3.369042 2.171038 6.225081 5.522725 5.471885 6.999854 6.709359 3.439779 1.094683 3.923066 2.185575 3.446525 6.832040 5.617670 5.247267 6.320626 5.937294 8.029545 7.569643 4.334010 0.000000 5.977761 3.250587 4.759679 1.036183 4.060751 2.653122 1.965910 4.477991 3.711385 5.042282 2.616952 6.237097 5.008482 3.977950 4.263640 4.261932 5.210702 5.209295 5.627134 6.087064 1.967952 6.727275 6.624942 6.727346 6.035387 4.457792 4.348292 4.345164 0.000000 5.253703 4.653461 6.672147 5.063037 7.262281 6.710967 5.367151 5.399827 3.426996 8.632860 7.692642 7.633616 9.395634 8.987050 2.173831 3.923966 1.095493 3.442643 2.180929 9.241755 7.580394 7.876138 8.588971 7.371432 10.453409 9.786559 2.516876 5.018542 5.908594 0.000000 5.255676 4.653151 6.671921 5.061430 7.260978 6.709069 5.365738 5.400171 3.426978 8.631219 7.689923 7.633721 9.393259 8.984172 3.923940 2.173836 3.442612 1.095496 2.180892 9.240496 7.577339 7.370068 8.587976 7.879020 10.450913 9.783262 5.018521 2.516820 5.906391 4.349583 0.000000 5.862040 5.372831 7.547536 5.691311 8.187320 7.585882 6.129964 6.169747 3.907480 9.612578 8.573815 8.510566 10.387584 9.931280 3.441311 3.441309 2.180214 2.180228 1.095776 10.235329 8.391279 8.459291 9.521381 8.461703 11.473949 10.723783 4.353516 4.353462 6.553026 2.512960 2.512901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6746320 0.2465316 0.1933582</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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 53087 LenC2= 9353 LenP2D= 30352.</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= 224 RedAO= T EigKep= 5.84D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.32272304501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.71119301079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.611530034226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.28927499283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.578081982042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.56419255135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274917558517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.60539715401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041204602662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63269995340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027302799392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63401973178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001319778379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63418182531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162093526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63423277511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050949804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63424028130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007506188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63424487661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004595314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427005689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025180278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63426775568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002301207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427103358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003277899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427096214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427108753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427109634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427109669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427109674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63427109675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1140.63427110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136392869233e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.618133004865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868303982208e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.85731009e+00 4.43018012e-01 -1.12830584e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 7 7 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021646230 -0.032945233 -0.000023126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010061853 0.014265435 0.000031622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010300483 0.001337345 -0.000076269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022302528 0.001070781 0.000168010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005686919 -0.012178703 -0.000041748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311363 0.005560268 0.000059987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003504372 -0.012359018 -0.000054268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007634848 0.005033459 -0.000024660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016736593 0.002458573 -0.000119256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003216963 -0.010717903 -0.000040148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006487596 0.004676784 0.000079558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212024 -0.004607395 -0.000018461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012141663 0.003363328 -0.000074107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010124638 0.007035009 -0.000034790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108152 0.000724780 0.000282867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004160873 0.000712024 -0.000353192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228159 0.000560609 -0.009428888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078732 0.000451975 0.009480537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009785415 0.000783471 0.000096639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815587 0.003641505 0.000006223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504605 0.001779912 0.000018053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627138 0.002800691 -0.003280195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268683 0.002297303 0.000053582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570141 0.002759279 0.003314712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221390 -0.000964542 -0.000020565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217952 0.003305295 0.000003051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360178 -0.000413239 -0.002772232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003393605 -0.000428110 0.002725915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013115659 0.008816848 -0.000040946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443489 0.000330489 -0.003880125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383608 0.000288122 0.003921897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005135507 0.000560857 0.000040325</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032945233</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006896304</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64178945328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181062278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021169502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64179739306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013229725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181623515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018842093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181686309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181692209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181693311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181693397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181693404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64181693404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1140.64181693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.135813119563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.596890481017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.857936620359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1637.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T15:20:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.055620 -0.258423 -0.130213 -0.307433 0.354808 0.221065 -0.002564 -0.369251 0.494592 -0.385610 -0.312424 -0.614033 -0.234704 -0.281830 -0.315456 -0.315442 -0.214545 -0.214560 -0.243270 0.219441 0.215130 0.269332 0.212126 0.269334 0.237570 0.238776 0.244155 0.244148 0.240863 0.227083 0.227088 0.228627</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74104 1.22735 0.97768 1.00869 1.06903 0.85949 1.80174 1.79566 1.79846 0.21109 0.21224 0.21225 0.73369 0.65345 0.67878 0.68340 0.51234 0.78921 1.15918 0.83096 0.81775 0.76813 0.97286 0.96009 1.15347 0.16057 0.00413 0.43115 1.15916 0.83108 0.81899 0.72419 0.95719 0.96678 1.16033 0.03754 0.06938 0.40906 1.15980 0.83031 0.88743 0.79537 1.11370 0.91048 0.89218 0.30933 0.06196 0.34176 1.17436 0.81387 0.76127 0.34866 0.90875 0.86447 0.80270 -0.09553 -0.11969 0.19707 1.17427 0.81385 0.74597 0.46844 0.89990 0.91102 0.82117 -0.07395 -0.21574 0.23439 1.17443 0.81390 0.77295 0.28059 0.89101 0.85916 0.78904 0.18221 0.03473 0.21083 1.17452 0.81422 0.77283 0.50821 0.84933 0.88577 0.77922 0.17105 0.12576 0.25433 1.17439 0.81393 0.76535 0.34836 0.77617 0.83361 0.95193 -0.16003 0.17415 -0.16818 1.17432 0.81406 0.74807 0.53412 0.89754 0.94439 0.79100 0.05738 0.16839 0.25760 1.17437 0.81401 0.75256 0.55014 0.92802 0.93362 0.75321 0.03257 0.11531 0.23697 1.17424 0.81431 0.73533 0.71242 0.94501 0.77004 0.97693 0.17193 0.08319 0.23437 1.17443 0.81410 0.75781 0.53411 0.94448 0.91434 0.74040 0.13259 -0.02155 0.23599 1.17437 0.81414 0.75110 0.54880 0.92245 0.92883 0.76603 0.05222 0.08733 0.24245 1.17439 0.81404 0.75683 0.52690 0.92144 0.76353 0.92769 0.05202 0.21809 0.14992 1.17439 0.81404 0.75683 0.52685 0.92205 0.76362 0.92702 0.05451 0.21841 0.14710 1.17441 0.81415 0.75585 0.52339 0.91213 0.76102 0.93246 0.01668 0.24229 0.08402 1.17441 0.81415 0.75585 0.52339 0.91175 0.76098 0.93289 0.01369 0.24202 0.08730 1.17443 0.81417 0.75602 0.53455 0.93526 0.75641 0.90890 0.14087 0.24326 -0.02598 0.51744 0.25940 0.51580 0.27474 0.50560 0.22294 0.51893 0.26651 0.50562 0.22297 0.51504 0.24955 0.51489 0.24690 0.51429 0.24824 0.51430 0.24826 0.50588 0.26573 0.51597 0.26039 0.51597 0.26039 0.51602 0.25902</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.034398 -0.258293 -0.133705 -0.302311 0.344063 0.220694 -0.008847 -0.335245 0.490311 -0.386864 -0.290785 -0.617780 -0.226699 -0.287735 -0.304847 -0.304820 -0.216409 -0.216436 -0.237891 0.223167 0.209465 0.271466 0.214556 0.271411 0.235408 0.238206 0.237468 0.237440 0.228381 0.223640 0.223640 0.224954</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.93198279e+00 4.26232747e-01 -1.07997145e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9106 1.0834 -0.0275</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0288</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.4292 -118.8090 -115.5086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3019 -0.3430 -0.0177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8197 -8.5601 -5.2597 -4.3019 -0.3430 -0.0177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.6887 86.1696 13.6354 71.3191 29.9808 3.0766 -26.0586 19.2356 4.1300 0.6130</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4594.3342 -1812.9904 -360.7461 -111.2967 11.0054 -47.7692 -6.6553 20.5532 -6.2058 -1183.9971 -952.6675 -397.7475 -2.1347 3.3483 -40.2961</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">-1140.6418169</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.151E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2746408,-6.3642156,-3.9104252,-3.1983263,-0.2550116,-0.0131823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9319828 0.4262327 -0.0107997</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="-1.06091198"
                        y3="-2.78006928"
                        z3="-0.04569778">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000094060 0.000409808 0.000004245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032208 0.000043831 0.000006568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000213405 -0.000006242 0.000012970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037308 0.000324049 0.000002456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000253703 -0.000088634 -0.000009399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000170710 0.000328205 0.000004579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000280270 -0.000549327 -0.000008721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000114151 -0.000268035 -0.000009126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000107747 0.000072991 0.000002401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000066448 0.000038809 -0.000001570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000160838 -0.000015594 0.000001291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000128526 -0.000103523 -0.000004619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000074126 0.000113496 -0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000111798 -0.000112030 -0.000003233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000138668 -0.000158095 -0.000089468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000142183 -0.000159935 0.000086677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000053899 -0.000004791 0.000038183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000054976 -0.000004642 -0.000034993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000037758 0.000069440 0.000002134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016806 0.000079063 -0.000003973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000042904 0.000003365 0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014174 0.000009190 -0.000015668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000098120 -0.000023701 0.000005698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017251 0.000006514 0.000009895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000241 0.000007897 -0.000001668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015497 0.000026921 -0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018899 0.000007580 0.000024206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000017612 0.000007162 -0.000022901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008908 -0.000054091 -0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009349 0.000009122 -0.000005229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007990 0.000008555 0.000008234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000052 -0.000017357 0.000001563</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51649078"
                        y3="-0.10692871"
                        z3="-0.03409554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.38522009"
                        y3="-1.5656713"
                        z3="-0.05645855"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38294181"
                        y3="2.22671166"
                        z3="-0.0220743"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27580212"
                        y3="-0.45958313"
                        z3="-0.05625708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.74081499"
                        y3="0.86603743"
                        z3="-0.04467831"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.27069792"
                        y3="1.08856907"
                        z3="-0.03304304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01457648"
                        y3="-1.41642931"
                        z3="-0.04533493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97074631"
                        y3="0.07362162"
                        z3="-0.02192532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69197475"
                        y3="-0.62153044"
                        z3="-0.06726543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62427547"
                        y3="1.97421169"
                        z3="-0.0443583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88168806"
                        y3="-2.96295369"
                        z3="-0.06786067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5459772"
                        y3="0.49544542"
                        z3="-0.06667486"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.01826727"
                        y3="1.80809201"
                        z3="-0.05515633"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66508492"
                        y3="0.1828645"
                        z3="-1.24267491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64551363"
                        y3="0.17070008"
                        z3="1.21075181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.06307743"
                        y3="0.37585572"
                        z3="-1.22824241"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.04351545"
                        y3="0.36368516"
                        z3="1.22052209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.75504949"
                        y3="0.46448424"
                        z3="0.00220963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14956806"
                        y3="-1.61161338"
                        z3="-0.07639452"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20747031"
                        y3="2.98791481"
                        z3="-0.03550412"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.50765138"
                        y3="-3.49886983"
                        z3="0.81963331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97661313"
                        y3="-2.97916945"
                        z3="-0.07452099"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.49690945"
                        y3="-3.48828553"
                        z3="-0.95709697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.62965618"
                        y3="0.33723322"
                        z3="-0.07522882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68239672"
                        y3="2.67737419"
                        z3="-0.05467892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.11708422"
                        y3="0.11180932"
                        z3="-2.18765582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.08255403"
                        y3="0.0906353"
                        z3="2.14616452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.24068285"
                        y3="3.05421844"
                        z3="-0.02182832"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61022532"
                        y3="0.45637308"
                        z3="-2.17389092"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57555178"
                        y3="0.43485201"
                        z3="2.17550054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.84064432"
                        y3="0.61321709"
                        z3="0.01161526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.24559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.06091"
                        y3="-2.78007"
                        z3="-0.0457"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51649"
                        y3="-0.10693"
                        z3="-0.0341"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.38522"
                        y3="-1.56567"
                        z3="-0.05646"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38294"
                        y3="2.22671"
                        z3="-0.02207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2758"
                        y3="-0.45958"
                        z3="-0.05626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.74082"
                        y3="0.86604"
                        z3="-0.04468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2707"
                        y3="1.08857"
                        z3="-0.03304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01458"
                        y3="-1.41643"
                        z3="-0.04534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97075"
                        y3="0.07362"
                        z3="-0.02193"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69198"
                        y3="-0.62153"
                        z3="-0.06727"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62428"
                        y3="1.97421"
                        z3="-0.04436"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.88169"
                        y3="-2.96295"
                        z3="-0.06786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.54598"
                        y3="0.49545"
                        z3="-0.06668"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.01827"
                        y3="1.80809"
                        z3="-0.05516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66509"
                        y3="0.18286"
                        z3="-1.24268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64551"
                        y3="0.1707"
                        z3="1.21075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.06308"
                        y3="0.37586"
                        z3="-1.22824"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.04352"
                        y3="0.36369"
                        z3="1.22052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.75505"
                        y3="0.46448"
                        z3="0.00221"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14957"
                        y3="-1.61161"
                        z3="-0.0764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20747"
                        y3="2.98792"
                        z3="-0.0355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.50765"
                        y3="-3.49887"
                        z3="0.81963"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97661"
                        y3="-2.97917"
                        z3="-0.07452"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.49691"
                        y3="-3.48829"
                        z3="-0.9571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.62966"
                        y3="0.33723"
                        z3="-0.07523"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6824"
                        y3="2.67737"
                        z3="-0.05468"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.11708"
                        y3="0.11181"
                        z3="-2.18766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.08255"
                        y3="0.09064"
                        z3="2.14616"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.24068"
                        y3="3.05422"
                        z3="-0.02183"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61022"
                        y3="0.45637"
                        z3="-2.17389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57555"
                        y3="0.43485"
                        z3="2.1755"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.84064"
                        y3="0.61322"
                        z3="0.01162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C15H13N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.24559999999985</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/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/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-1506.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=000252878-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">000252878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 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 12.0000000 1.0078250 1.0078250 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="32">0 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000574 0.000115 0.012841 0.003513</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.484668e-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">1462.4989696392</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.060912"
                                 y3="-2.780069"
                                 z3="-0.045698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.516491"
                                 y3="-0.106929"
                                 z3="-0.034096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.38522"
                                 y3="-1.565671"
                                 z3="-0.056459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.382942"
                                 y3="2.226712"
                                 z3="-0.022074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.275802"
                                 y3="-0.459583"
                                 z3="-0.056257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.740815"
                                 y3="0.866037"
                                 z3="-0.044678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.270698"
                                 y3="1.088569"
                                 z3="-0.033043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.014576"
                                 y3="-1.416429"
                                 z3="-0.045335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.970746"
                                 y3="0.073622"
                                 z3="-0.021925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.691975"
                                 y3="-0.62153"
                                 z3="-0.067265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.624275"
                                 y3="1.974212"
                                 z3="-0.044358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.881688"
                                 y3="-2.962954"
                                 z3="-0.067861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.545977"
                                 y3="0.495445"
                                 z3="-0.066675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.018267"
                                 y3="1.808092"
                                 z3="-0.055156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.665085"
                                 y3="0.182864"
                                 z3="-1.242675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.645514"
                                 y3="0.1707"
                                 z3="1.210752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.063077"
                                 y3="0.375856"
                                 z3="-1.228242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.043515"
                                 y3="0.363685"
                                 z3="1.220522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.755049"
                                 y3="0.464484"
                                 z3="0.00221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.149568"
                                 y3="-1.611613"
                                 z3="-0.076395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.20747"
                                 y3="2.987915"
                                 z3="-0.035504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.507651"
                                 y3="-3.49887"
                                 z3="0.819633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.976613"
                                 y3="-2.979169"
                                 z3="-0.074521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.496909"
                                 y3="-3.488286"
                                 z3="-0.957097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.629656"
                                 y3="0.337233"
                                 z3="-0.075229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.682397"
                                 y3="2.677374"
                                 z3="-0.054679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.117084"
                                 y3="0.111809"
                                 z3="-2.187656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.082554"
                                 y3="0.090635"
                                 z3="2.146165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.240683"
                                 y3="3.054218"
                                 z3="-0.021828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.610225"
                                 y3="0.456373"
                                 z3="-2.173891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.575552"
                                 y3="0.434852"
                                 z3="2.175501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.840644"
                                 y3="0.613217"
                                 z3="0.011615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H13N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.24559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.728041 0.000000 2.731014 2.396859 0.000000 5.052530 2.337490 4.184465 0.000000 4.064287 2.814561 1.420059 3.779718 0.000000 4.598235 2.458090 2.457599 2.522358 1.429550 0.000000 4.091418 1.431392 2.878836 1.312530 2.533329 1.486909 0.000000 1.718817 1.402439 1.407773 3.661791 2.482238 2.879418 2.521219 0.000000 2.995316 1.465471 3.735101 2.675242 4.280030 3.795277 2.460551 2.459146 0.000000 5.220124 4.239941 2.492516 4.971868 1.425445 2.453649 3.825016 3.790892 5.705410 0.000000 6.015297 3.767713 3.750490 3.017881 2.458645 1.417234 2.514720 4.296508 4.972621 2.806846 0.000000 2.948361 3.729515 1.482906 5.662445 2.534231 3.831652 4.360200 2.447052 4.905523 2.959629 4.992754 0.000000 6.493584 5.098284 3.773419 5.224320 2.462901 2.829621 4.316357 4.945135 6.530514 1.406042 2.424910 4.365657 0.000000 6.844660 4.922578 4.279628 4.421196 2.859814 2.464623 3.816081 5.163473 6.235204 2.451464 1.403897 5.227620 1.414798 0.000000 3.575625 2.482156 4.568310 3.297781 5.121786 4.616695 3.301868 3.319120 1.408642 6.514664 5.711587 5.652389 7.313009 6.979883 0.000000 3.577243 2.481827 4.568110 3.296404 5.120734 4.615136 3.300576 3.319423 1.408626 6.513426 5.709521 5.652450 7.311280 6.977790 2.453535 0.000000 4.513454 3.773240 5.901402 4.292307 6.500223 5.943590 4.551710 4.582785 2.434008 7.904649 6.976890 6.916239 8.687885 8.290691 1.411324 2.828474 0.000000 4.514690 3.772988 5.901208 4.291236 6.499362 5.942353 4.550749 4.582963 2.433964 7.903597 6.975180 6.916248 8.686404 8.288908 2.828446 1.411292 2.448872 0.000000 4.916916 4.277056 6.467447 4.713953 7.091557 6.508432 5.064470 5.100214 2.811707 8.516834 7.532322 7.469841 9.301333 8.875790 2.448877 2.448882 1.414458 1.414470 0.000000 5.339975 4.902853 2.764802 5.939641 2.199677 3.455698 4.726362 4.168832 6.348325 1.090752 3.896882 2.639976 2.144045 3.422291 7.142818 7.141885 8.527856 8.527040 9.143772 0.000000 6.629635 4.122866 4.627276 2.699971 3.448238 2.172606 2.712675 4.933136 5.094191 3.902929 1.096083 5.959868 3.417893 2.161332 5.750423 5.748157 6.896755 6.894853 7.405795 4.992902 0.000000 2.804102 4.041196 2.125979 6.088112 3.254920 4.455762 4.827184 2.720644 5.056695 3.719804 5.652252 1.102159 5.096226 5.935680 5.934644 5.555853 7.088040 6.774621 7.456391 3.368135 6.580227 0.000000 4.042534 4.522518 2.128576 6.196011 2.615298 4.039022 4.885713 3.374940 5.813662 2.463789 4.965988 1.095065 3.812599 4.899315 6.572046 6.571295 7.883178 7.882513 8.464232 1.801676 6.016577 1.796510 0.000000 2.806184 4.042188 2.126046 6.088457 3.254417 4.455573 4.827533 2.721854 5.058297 3.718656 5.651808 1.102166 5.095074 5.934843 5.557076 5.936953 6.776323 7.090557 7.458662 3.366621 6.579925 1.776794 1.796570 0.000000 7.381202 6.162312 4.651519 6.302721 3.447262 3.924749 5.411535 5.910464 7.605159 2.161920 3.422421 4.993851 1.095201 2.181835 8.377917 8.376152 9.761148 9.759606 10.385773 2.447174 4.328862 5.701525 4.247018 5.700165 0.000000 7.922712 5.897559 5.373529 5.085452 3.953758 3.454554 4.689121 6.230639 7.144572 3.444396 2.174950 6.297416 2.186222 1.093947 7.849803 7.847484 9.119076 9.117063 9.693581 4.322012 2.494407 6.999245 5.908178 6.998361 2.524675 0.000000 3.750526 2.692130 4.429681 3.488525 4.915974 4.477120 3.361238 3.368322 2.171005 6.227280 5.526550 5.471552 7.003008 6.713231 1.094689 3.439750 2.185654 3.923042 3.446557 6.833633 5.621878 5.934601 6.321806 5.247467 8.032754 7.573946 0.000000 3.753526 2.691677 4.429487 3.486082 4.914130 4.474281 3.358960 3.369042 2.171038 6.225081 5.522725 5.471886 6.999854 6.709358 3.439780 1.094683 3.923066 2.185575 3.446525 6.832040 5.617670 5.247266 6.320626 5.937294 8.029545 7.569643 4.334010 0.000000 5.977761 3.250587 4.759678 1.036183 4.060750 2.653122 1.965910 4.477990 3.711384 5.042282 2.616951 6.237097 5.008482 3.977949 4.263640 4.261932 5.210701 5.209295 5.627134 6.087063 1.967952 6.727275 6.624941 6.727346 6.035386 4.457792 4.348292 4.345164 0.000000 5.253702 4.653460 6.672147 5.063036 7.262280 6.710967 5.367151 5.399827 3.426997 8.632860 7.692642 7.633616 9.395633 8.987049 2.173831 3.923966 1.095493 3.442643 2.180930 9.241755 7.580394 7.876137 8.588970 7.371432 10.453408 9.786559 2.516876 5.018542 5.908594 0.000000 5.255677 4.653152 6.671922 5.061430 7.260979 6.709069 5.365739 5.400172 3.426979 8.631219 7.689923 7.633722 9.393259 8.984172 3.923941 2.173836 3.442612 1.095497 2.180892 9.240496 7.577339 7.370068 8.587976 7.879021 10.450913 9.783263 5.018522 2.516820 5.906391 4.349583 0.000000 5.862040 5.372830 7.547536 5.691310 8.187320 7.585882 6.129964 6.169747 3.907480 9.612578 8.573814 8.510566 10.387584 9.931279 3.441311 3.441309 2.180213 2.180228 1.095777 10.235329 8.391278 8.459290 9.521380 8.461703 11.473948 10.723783 4.353516 4.353463 6.553025 2.512960 2.512902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13N3S</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="1.105051"
                                 y3="2.555421"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.481169"
                                 y3="-0.100323"
                                 z3="-0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.376258"
                                 y3="1.414569"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.278103"
                                 y3="-2.428975"
                                 z3="-0.001793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.299439"
                                 y3="0.33554"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.804195"
                                 y3="-1.005485"
                                 z3="-0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.341331"
                                 y3="-1.271808"
                                 z3="-0.001011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.018502"
                                 y3="1.223601"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.929436"
                                 y3="-0.324215"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.710189"
                                 y3="0.539694"
                                 z3="0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.720318"
                                 y3="-2.086813"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.830861"
                                 y3="2.826074"
                                 z3="0.000719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.597129"
                                 y3="-0.55131"
                                 z3="0.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.108771"
                                 y3="-1.87915"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.611407"
                                 y3="-0.446406"
                                 z3="-1.22673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.609852"
                                 y3="-0.449133"
                                 z3="1.226803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.003082"
                                 y3="-0.681071"
                                 z3="-1.223785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.001503"
                                 y3="-0.683762"
                                 z3="1.225086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.700931"
                                 y3="-0.798042"
                                 z3="0.000967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.138074"
                                 y3="1.543015"
                                 z3="0.000688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.333908"
                                 y3="-3.112525"
                                 z3="-0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.434619"
                                 y3="3.344996"
                                 z3="0.888676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.924833"
                                 y3="2.874961"
                                 z3="0.002235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.436975"
                                 y3="3.345299"
                                 z3="-0.888116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.675635"
                                 y3="-0.360815"
                                 z3="0.000908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.798535"
                                 y3="-2.728235"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.05899"
                                 y3="-0.353092"
                                 z3="-2.167193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.056275"
                                 y3="-0.358222"
                                 z3="2.166813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.36993"
                                 y3="-3.23751"
                                 z3="-0.001984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.540768"
                                 y3="-0.771898"
                                 z3="-2.173917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.538032"
                                 y3="-0.776776"
                                 z3="2.175663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.781641"
                                 y3="-0.979125"
                                 z3="0.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H13N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.24559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6746320 0.2465317 0.1933582</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= 10440 NPrTT= 53087 LenC2= 9353 LenP2D= 30352.</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= 224 RedAO= T EigKep= 5.84D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 219 220 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.33595887219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.69007005983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.645888812361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.27201333578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.581943275944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.54751754839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275504212616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.61897518683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071457638440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.63913529258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020160105744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64125045517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002115162597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64165307662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402621446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64176243239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109355767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64177311811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010685721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64177793558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004817478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182469861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046763026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182332569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001372923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182540875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002083064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182539154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182549662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182550292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182550327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182550339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1140.64182550342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1140.64182550</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.135813054549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.596890310431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.857936460739e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   402653184 MDV=    84948387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948387 LenY=    84897770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652636 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=323237422.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 7.14D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 1.69D+02 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.05D+00 9.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 5.28D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 8.87D-08 2.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 9.29D-12 3.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 2.33D-15 5.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 99 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 205.91 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">294.338 13.122 204.274 -0.024 -0.017 119.122</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.514 36.126 460.492 -0.082 -0.043 230.418</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">PT2372.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T15:30:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.03120 -14.07479 -14.06371 -13.97987 -10.01613 -9.99467 -9.98419 -9.94438 -9.94359 -9.93903 -9.93307 -9.93303 -9.93170 -9.92613 -9.90178 -9.90175 -9.90111 -9.90089 -9.90069 -7.63328 -5.65734 -5.64972 -5.64351 -0.94295 -0.88782 -0.82704 -0.79380 -0.76810 -0.72375 -0.71374 -0.68554 -0.67118 -0.66590 -0.64990 -0.61123 -0.57868 -0.55981 -0.54967 -0.54543 -0.53037 -0.49793 -0.46452 -0.46271 -0.44524 -0.43608 -0.43399 -0.42121 -0.41284 -0.40818 -0.40737 -0.38271 -0.37517 -0.37053 -0.36953 -0.35183 -0.34256 -0.33172 -0.32804 -0.31685 -0.31611 -0.31004 -0.30065 -0.27539 -0.24679 -0.22954 -0.21972 -0.21216 -0.20566 -0.19231 -0.17075</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.08548 -0.07177 -0.03490 -0.03472 -0.02940 0.01179 0.05060 0.06300 0.06501 0.08869 0.09341 0.10095 0.10155 0.10528 0.11151 0.12307 0.13691 0.14117 0.14529 0.14822 0.15277 0.15386 0.16227 0.16363 0.18602 0.19056 0.20504 0.21025 0.21210 0.22520 0.22807 0.24014 0.24493 0.25104 0.25313 0.25946 0.26791 0.27090 0.27522 0.28959 0.29815 0.29994 0.30322 0.31578 0.32181 0.32850 0.33507 0.34055 0.34304 0.34955 0.35551 0.35865 0.36144 0.36701 0.37178 0.37373 0.38459 0.38498 0.39410 0.40505 0.41098 0.41552 0.41714 0.42802 0.43295 0.44604 0.44772 0.45880 0.47168 0.47317 0.47647 0.48563 0.50859 0.51917 0.52200 0.53289 0.55326 0.56413 0.57756 0.58531 0.61033 0.61216 0.61342 0.61820 0.63348 0.63408 0.65565 0.66047 0.67735 0.70112 0.71364 0.72614 0.73145 0.75420 0.78762 0.80455 0.83311 0.86357 0.88808 0.90625 0.92490 0.92638 0.92674 0.94149 0.95239 0.96315 0.97262 0.98196 0.99387 1.02018 1.04704 1.06310 1.06759 1.08003 1.09381 1.12439 1.14392 1.14964 1.17006 1.19675 1.20436 1.25349 1.26818 1.30122 1.32138 1.33118 1.41170 1.46187 1.49879 1.51803 1.54580 5.16197 5.20752 5.25278 7.45991 22.27170 22.36543 22.42610 22.50581 22.54652 22.55488 22.55853 22.56636 22.61421 22.64516 22.65377 22.67682 22.68638 22.76245 22.78239 31.49339 31.52840 31.56461 191.70771</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N N N C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.034384 -0.258197 -0.133663 -0.302336 0.344033 0.220869 -0.008933 -0.335365 0.490322 -0.386874 -0.290870 -0.617744 -0.226678 -0.287735 -0.304846 -0.304841 -0.216423 -0.216437 -0.237894 0.223182 0.209477 0.271462 0.214551 0.271408 0.235406 0.238205 0.237467 0.237446 0.228392 0.223643 0.223636 0.224954</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.034384 -0.258197 -0.133663 -0.073945 0.344033 0.220869 -0.008933 -0.335365 0.490322 -0.163691 -0.081393 0.139676 0.008729 -0.049530 -0.067379 -0.067396 0.007220 0.007200 -0.012940</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.94389979e+00 -3.68407025e-01 8.53277041e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94337629e+02 1.31224875e+01 2.04273763e+02 -2.42616578e-02 -1.66200834e-02 1.19121667e+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">-116.4826 -9.5969 -8.4578 -0.0005 0.0016 0.0017 8.0086 30.0048 44.9542</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">-116.4630 29.7196 44.9186 59.6120 69.9533 103.4674 121.8958 193.0515 219.0565 257.9243 286.7717 300.4458 355.4254 366.5138 401.2315 404.1637 408.2541 440.6909 476.0093 492.1745 524.3919 529.1814 602.4534 607.2986 615.6817 635.9027 657.6243 658.1329 693.1384 729.8981 751.3825 759.6765 777.4594 784.4198 834.8007 839.8836 853.9696 892.8669 917.6741 946.4277 969.4320 984.1336 989.1650 989.7146 1007.6295 1024.0888 1050.5494 1059.3162 1077.4781 1099.6820 1121.3490 1136.8742 1149.5030 1170.7622 1177.4150 1188.1428 1219.3100 1232.4825 1282.9937 1298.0373 1308.1847 1337.5679 1367.7432 1383.6137 1391.6792 1438.6317 1448.4694 1450.9654 1453.2738 1474.4310 1479.2127 1495.8941 1565.8584 1594.3216 1603.8153 1608.8165 1622.0048 3020.1299 3098.5673 3126.8839 3127.2174 3137.9851 3144.0729 3150.5233 3160.1295 3164.4304 3170.2294 3170.9706 3193.0639 3387.9383</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">1.2898 5.2722 3.7123 5.0447 5.5749 3.0165 3.2887 4.7081 8.0947 4.6591 6.7374 4.7640 5.1991 10.6059 4.1162 3.4318 2.8193 4.0454 6.0872 3.6370 7.1682 3.9093 6.7333 7.3820 6.6193 4.0306 4.3195 6.0043 1.8597 1.9442 1.8887 1.3886 4.5213 1.7438 4.2379 1.2521 1.5495 4.6151 1.5584 1.3889 1.3886 1.3371 5.7457 1.3328 2.7562 1.9921 2.5669 4.7611 1.5159 1.7054 1.3094 2.5694 1.7200 1.0533 1.1139 1.1213 2.9233 3.3367 3.4668 2.0772 1.3150 5.0910 3.1084 9.9720 10.5159 2.2287 2.0223 1.0390 1.1661 2.0833 2.3479 1.5317 7.0101 7.3145 6.7796 6.2799 6.4937 1.0371 1.1015 1.0879 1.0847 1.0885 1.0891 1.0930 1.0972 1.0975 1.1015 1.0977 1.0925 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0103 0.0027 0.0044 0.0106 0.0161 0.0190 0.0288 0.1034 0.2289 0.1826 0.3264 0.2534 0.3870 0.8394 0.3904 0.3303 0.2769 0.4629 0.8126 0.5191 1.1614 0.6450 1.4399 1.6041 1.4783 0.9603 1.1006 1.5323 0.5264 0.6103 0.6283 0.4721 1.6102 0.6322 1.7401 0.5204 0.6658 2.1677 0.7732 0.7330 0.7689 0.7630 3.3123 0.7692 1.6488 1.2309 1.6691 3.1478 1.0369 1.2151 0.9701 1.9566 1.3391 0.8506 0.9098 0.9326 2.5607 2.9863 3.3623 2.0621 1.3259 5.3664 3.4261 11.2476 11.9998 2.7176 2.4998 1.2888 1.4510 2.6684 3.0269 2.0194 10.1270 10.9544 10.2745 9.5766 10.0658 5.5736 6.2308 6.2670 6.2497 6.3154 6.3431 6.3921 6.4556 6.4751 6.5224 6.5031 6.5627 7.2774</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0775 1.6714 0.2119 0.5823 2.2414 1.6194 0.4101 0.6377 3.2603 0.1376 0.6707 1.7640 8.9819 3.6313 0.4331 8.1177 0.0189 0.1988 6.2747 1.5901 3.2344 5.7357 15.5638 0.4876 2.1223 29.2807 18.5513 3.7858 39.3278 2.5058 45.8338 93.5824 6.9902 38.0131 14.6197 0.0870 0.0269 4.3685 4.6358 0.8969 0.0004 0.0000 1.0056 1.1858 71.3084 1.7597 17.6253 3.9012 11.1676 134.4474 0.9864 34.7951 8.7240 0.0001 2.3017 1.5682 97.0045 44.6430 23.4128 14.6016 0.0242 238.3673 313.3868 1.7473 1.6714 6.5127 93.3787 15.6690 23.6325 49.0324 11.3763 153.9806 66.2823 94.1939 2.0468 24.9413 116.1829 24.2096 8.8291 5.2758 0.1960 7.0278 10.2239 35.9371 24.4669 19.7900 11.2714 14.7274 22.2771 20.3585</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 7 7 7 6 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 1 1</array>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1140.379765</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1140.439536</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.874</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.646</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.585</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.698</scalar>
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                        <list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.960463</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.392361</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000252878</scalar>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0289</scalar>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.417E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.152E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2459242</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2611168</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9320079 0.4262622 -0.0108036</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.62" size="3">-0.000004406 0.000004313 0.000008393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000001652 -0.000009274 0.000000775</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.516491"
                        y3="-0.106929"
                        z3="-0.034096"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.38522"
                        y3="-1.565671"
                        z3="-0.056459"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.382942"
                        y3="2.226712"
                        z3="-0.022074"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.275802"
                        y3="-0.459583"
                        z3="-0.056257"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.740815"
                        y3="0.866037"
                        z3="-0.044678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.270698"
                        y3="1.088569"
                        z3="-0.033043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.014576"
                        y3="-1.416429"
                        z3="-0.045335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.970746"
                        y3="0.073622"
                        z3="-0.021925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.691975"
                        y3="-0.62153"
                        z3="-0.067265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.624275"
                        y3="1.974212"
                        z3="-0.044358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.881688"
                        y3="-2.962954"
                        z3="-0.067861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.545977"
                        y3="0.495445"
                        z3="-0.066675"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.018267"
                        y3="1.808092"
                        z3="-0.055156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.665085"
                        y3="0.182864"
                        z3="-1.242675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.645514"
                        y3="0.1707"
                        z3="1.210752"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.063077"
                        y3="0.375856"
                        z3="-1.228242"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.043515"
                        y3="0.363685"
                        z3="1.220522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.755049"
                        y3="0.464484"
                        z3="0.00221"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.149568"
                        y3="-1.611613"
                        z3="-0.076395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20747"
                        y3="2.987915"
                        z3="-0.035504"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.507651"
                        y3="-3.49887"
                        z3="0.819633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.976613"
                        y3="-2.979169"
                        z3="-0.074521"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.496909"
                        y3="-3.488286"
                        z3="-0.957097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.629656"
                        y3="0.337233"
                        z3="-0.075229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.682397"
                        y3="2.677374"
                        z3="-0.054679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.117084"
                        y3="0.111809"
                        z3="-2.187656"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.082554"
                        y3="0.090635"
                        z3="2.146165"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.240683"
                        y3="3.054218"
                        z3="-0.021828"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.610225"
                        y3="0.456373"
                        z3="-2.173891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.575552"
                        y3="0.434852"
                        z3="2.175501"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.840644"
                        y3="0.613217"
                        z3="0.011615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.24559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13N3S/c1-17-13-10-6-5-9-12(13)14(16)18(15(17)19)11-7-3-2-4-8-11/h2-10,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:32S1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s2s3;s2;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
