<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="-1.54693"
                        y3="-1.27003"
                        z3="0.05515"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.20759"
                        y3="-0.42987"
                        z3="0.04763"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.5841"
                        y3="-0.26429"
                        z3="0.04323"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.01205"
                        y3="0.41153"
                        z3="0.0556"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.42406"
                        y3="0.65641"
                        z3="0.05107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.17942"
                        y3="1.02978"
                        z3="0.04238"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.34993"
                        y3="0.60601"
                        z3="0.06388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4282"
                        y3="-1.44149"
                        z3="0.03945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23017"
                        y3="-0.80443"
                        z3="0.06148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06044"
                        y3="1.2751"
                        z3="0.06036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.95287"
                        y3="1.99415"
                        z3="0.05035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31282"
                        y3="2.16708"
                        z3="0.04609"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.60275"
                        y3="1.14887"
                        z3="0.0379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.79471"
                        y3="-1.27603"
                        z3="0.03517"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.63072"
                        y3="1.18796"
                        z3="0.06914"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.38373"
                        y3="0.02151"
                        z3="0.03443"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34744"
                        y3="-1.6407"
                        z3="0.06411"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.80026"
                        y3="-2.79234"
                        z3="0.03961"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.74582"
                        y3="0.35741"
                        z3="0.0718"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.60682"
                        y3="-1.04667"
                        z3="0.0693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.98881"
                        y3="2.35405"
                        z3="0.06159"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.26957"
                        y3="2.83967"
                        z3="0.05317"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7532"
                        y3="3.1648"
                        z3="0.04543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.04649"
                        y3="2.14239"
                        z3="0.0373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.45566"
                        y3="-2.14215"
                        z3="0.03223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.73834"
                        y3="2.27004"
                        z3="0.07109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.4710"
                        y3="0.09613"
                        z3="0.03104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.23728"
                        y3="-2.7232"
                        z3="0.06213"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.15073"
                        y3="-2.92304"
                        z3="-0.84211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1391"
                        y3="-2.91815"
                        z3="0.91344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.52912"
                        y3="-3.60968"
                        z3="0.04683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.74527"
                        y3="0.79004"
                        z3="0.07587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.50057"
                        y3="-1.66905"
                        z3="0.07147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C18H13NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2642999999998</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/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/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-23776.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=000251363.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251363</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 14 12 12 12 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="33">31.9720718 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 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="33">0 2 0 0 0 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 9 3 5 6 8 5 10 11 12 13 9 10 15 14 18 17 21 12 22 23 16 24 16 25 19 26 27 20 28 29 30 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7646 1.7465 1.3864 1.3394 1.4244 1.4486 1.4568 1.3583 1.4385 1.4299 1.4283 1.4155 1.4528 1.4068 1.3765 1.4897 1.3956 1.0813 1.3709 1.0871 1.0906 1.3715 1.0881 1.425 1.0895 1.3904 1.0874 1.0898 1.3925 1.0881 1.1029 1.103 1.0951 1.4109 1.0891 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 3 2 2 6 1 1 5 2 2 4 3 3 12 9 9 10 3 3 14 1 1 7 4 4 7 5 5 12 6 6 11 6 6 16 8 8 16 7 7 19 13 13 14 9 9 20 8 8 8 29 29 30 15 15 20 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 5 6 8 8 5 10 10 4 11 11 12 13 13 10 15 15 14 18 18 7 17 17 7 21 21 12 22 22 11 23 23 16 24 24 16 25 25 19 26 26 14 27 27 20 28 28 29 30 31 30 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">92.1832 118.9444 121.5629 118.7837 119.6534 117.3214 111.8335 130.8451 116.1266 122.6283 121.2451 117.989 119.4873 122.5238 112.5701 119.2891 128.1407 118.7387 119.4262 121.835 110.3155 127.7237 121.9607 113.0976 125.6805 121.2219 118.8153 119.4881 121.6966 120.0602 118.8772 121.0626 119.9293 118.8504 121.2203 121.3193 120.4442 118.2365 118.8855 120.1154 120.9991 120.872 120.7864 118.3416 117.9328 121.0036 121.0636 110.8316 110.8675 113.3432 105.4759 107.9858 107.9742 121.025 119.9148 119.0602 120.9069 119.895 119.1982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 9 4 4 5 5 3 3 2 2 8 8 2 2 6 6 1 1 10 10 1 1 5 5 2 2 4 4 3 3 13 13 3 3 12 12 10 10 15 15 9 9 15 15 9 9 10 10 3 3 18 18 3 3 3 14 14 14 1 1 7 7 5 5 22 22 6 6 24 24 8 8 25 25 7 7 26 26 9 9 28 28 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">4 4 9 9 3 3 5 5 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 18 18 17 17 17 17 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 10 7 17 6 8 4 11 12 13 12 13 14 18 14 18 2 11 2 11 7 21 7 21 12 22 12 22 11 23 11 23 16 24 16 24 1 17 1 17 4 21 4 21 19 26 19 26 16 25 16 25 29 30 31 29 30 31 20 28 20 28 6 23 6 23 14 27 14 27 13 27 13 27 20 32 20 32 19 33 19 33 17 33 17 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">179.9994 0.002 -0.0037 179.9981 0.0036 -179.997 179.9999 0.0024 -0.0057 179.995 179.9949 -0.0044 -179.9958 0.0335 0.0036 -179.9671 -0.0317 179.9659 179.9651 -0.0373 0.0003 179.9993 -179.9967 0.0024 -0.0061 179.9939 179.9965 -0.0035 0.0019 -179.9957 -179.9988 0.0036 0.0012 -179.9992 -179.9981 0.0015 0.0045 -179.9972 -179.9944 0.0039 -0.0031 179.9978 179.9957 -0.0034 -0.0022 179.9965 179.999 -0.0022 0.0005 -179.9983 179.9704 -0.0283 58.9806 -57.8008 -179.4159 -120.9892 122.2294 0.6143 179.995 -0.0067 -0.003 179.9953 0.0037 -179.9987 -179.9963 0.0013 0.0029 -179.9977 -179.9967 0.0027 -0.0038 179.9968 179.995 -0.0045 -0.0002 -179.9996 -179.9989 0.0017 0.0005 -179.9998 -179.9977 0.002 0.001 -179.9987 -179.9995 0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 57749 LenC2= 9670 LenP2D= 30989.</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= 234 RedAO= T EigKep= 4.86D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 3 out of a maximum of 191</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="93">0.00902 0.01337 0.01497 0.01500 0.01631 0.01650 0.01668 0.01684 0.01733 0.01807 0.01848 0.01883 0.01921 0.01926 0.01989 0.02001 0.02029 0.02069 0.02082 0.02097 0.02124 0.02126 0.02146 0.02150 0.02168 0.02174 0.02228 0.02264 0.07208 0.07388 0.13357 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16153 0.21105 0.22014 0.22141 0.22539 0.22609 0.23531 0.23652 0.24670 0.24780 0.24922 0.25000 0.25000 0.25109 0.26069 0.26836 0.29407 0.33356 0.33365 0.33564 0.34295 0.34753 0.34840 0.34882 0.34920 0.34941 0.35037 0.35089 0.35139 0.35194 0.35840 0.36365 0.37106 0.37436 0.37663 0.38785 0.39356 0.40048 0.40428 0.41703 0.41937 0.43335 0.45297 0.46048 0.46850 0.47373 0.48328 0.49613 0.50156 0.53529 0.55631</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.42046758D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00221479 0.00000699 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000408 0.00000189 0.00000189</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.44198 3.41701 2.61625 2.56026 2.73748 2.73215 2.76879 2.62380 2.72803 2.71294 2.70330 2.71382 2.73536 2.68935 2.64855 2.85651 2.66721 2.06558 2.62716 2.06641 2.07202 2.63811 2.07262 2.70663 2.07224 2.65817 2.07124 2.07068 2.66658 2.07008 2.08835 2.08804 2.08624 2.69215 2.07031 2.07067 1.56274 2.08121 2.12760 2.06127 2.09432 2.05961 1.96119 2.26238 2.03498 2.13370 2.11450 2.04909 2.09085 2.14325 1.95815 2.07817 2.24687 2.06118 2.09043 2.13157 1.95244 2.21026 2.12048 1.99027 2.15940 2.13352 2.07801 2.09549 2.10968 2.09677 2.07939 2.10703 2.08867 2.08187 2.11265 2.12904 2.07949 2.07465 2.08571 2.09137 2.10610 2.10231 2.10125 2.07962 2.06713 2.11296 2.10309 1.93708 1.93735 1.94008 1.84531 1.90019 1.90094 2.10567 2.09382 2.08369 2.10921 2.08632 2.08766 -3.14147 0.00004 -0.00004 3.14156 -0.00009 -3.14151 3.14153 0.00003 0.00012 -3.14134 3.14154 0.00007 3.14140 0.00030 -0.00002 -3.14113 -0.00040 3.14110 3.14129 -0.00039 -0.00003 3.14159 3.14147 -0.00009 0.00000 3.14156 -3.14150 0.00005 -0.00009 3.14155 3.14137 -0.00017 -0.00004 3.14153 -3.14150 0.00007 0.00004 -3.14157 -3.14156 0.00002 -0.00001 3.14156 -3.14159 -0.00003 -0.00001 3.14159 3.14158 -0.00001 -0.00006 3.14149 3.14103 -0.00060 1.03201 -1.01483 -3.13357 -2.10908 2.12727 0.00853 3.14157 -0.00003 -0.00001 3.14158 0.00004 3.14158 -3.14152 0.00002 -0.00004 -3.14152 3.14157 0.00009 0.00010 3.14158 -3.14146 0.00002 -0.00002 3.14157 3.14157 -0.00002 -0.00002 3.14159 3.14158 0.00000 0.00003 -3.14158 -3.14156 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00115 0.00169 -0.00031 0.00099 0.00052 -0.00052 -0.00074 -0.00108 -0.00088 -0.00043 -0.00079 -0.00096 -0.00095 -0.00017 0.00015 0.00033 -0.00136 -0.00012 0.00001 -0.00009 -0.00013 0.00013 -0.00021 -0.00113 -0.00011 -0.00053 -0.00011 -0.00015 0.00021 -0.00029 -0.00021 -0.00019 -0.00031 -0.00070 -0.00015 -0.00018 -0.00059 0.00015 -0.00005 0.00035 -0.00030 -0.00054 -0.00012 0.00066 0.00001 -0.00034 0.00033 -0.00030 -0.00006 0.00035 0.00040 -0.00038 -0.00002 0.00019 0.00032 -0.00051 -0.00024 -0.00041 0.00065 0.00055 -0.00089 0.00035 0.00019 0.00013 -0.00032 0.00035 0.00001 -0.00036 0.00016 0.00017 -0.00033 0.00001 -0.00026 0.00025 0.00010 0.00001 -0.00011 0.00000 -0.00026 0.00026 -0.00025 0.00013 0.00012 -0.00015 -0.00015 -0.00008 0.00019 0.00011 0.00010 -0.00004 -0.00013 0.00017 -0.00008 -0.00005 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00740 0.00804 -0.00143 0.00119 0.00273 -0.00140 -0.00255 -0.00020 -0.00072 -0.00072 -0.00194 -0.00064 -0.00091 -0.00059 0.00121 0.00079 -0.00086 0.00063 0.00050 0.00016 0.00021 0.00190 0.00027 -0.00244 0.00064 0.00032 0.00041 -0.00001 -0.00002 0.00042 -0.00028 -0.00030 0.00069 -0.00050 0.00007 0.00023 -0.00059 -0.00088 0.00052 -0.00006 -0.00047 -0.00004 -0.00174 0.00178 -0.00319 0.00091 0.00228 -0.00056 -0.00008 0.00065 0.00244 -0.00286 0.00042 0.00011 0.00175 -0.00186 -0.00202 -0.00087 0.00289 0.00190 -0.00592 0.00402 -0.00028 0.00263 -0.00235 0.00029 0.00115 -0.00145 0.00018 0.00101 -0.00119 0.00044 -0.00215 0.00172 0.00127 -0.00122 -0.00005 -0.00017 -0.00099 0.00117 -0.00085 0.00138 -0.00053 -0.00149 -0.00152 -0.00366 0.00251 0.00227 0.00238 0.00035 -0.00070 0.00035 -0.00080 -0.00086 0.00166 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00006 0.00001 0.00003 -0.00005 -0.00008 -0.00003 -0.00005 0.00004 0.00003 0.00007 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00017 -0.00105 -0.00050 0.00014 -0.00108 -0.00052 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00813 0.01054 -0.00104 0.00297 0.00284 -0.00200 -0.00278 -0.00205 -0.00295 -0.00143 -0.00280 -0.00263 -0.00393 -0.00021 0.00126 0.00203 -0.00366 -0.00005 0.00054 -0.00016 -0.00030 0.00123 -0.00051 -0.00386 -0.00015 -0.00097 -0.00013 -0.00041 0.00115 -0.00083 -0.00081 -0.00077 -0.00088 -0.00175 -0.00038 -0.00047 -0.00294 0.00116 0.00000 0.00147 -0.00146 -0.00262 -0.00098 0.00360 -0.00031 -0.00177 0.00208 -0.00199 -0.00006 0.00205 0.00190 -0.00249 0.00058 0.00097 0.00200 -0.00297 -0.00088 -0.00256 0.00344 0.00289 -0.00774 0.00485 0.00085 0.00202 -0.00287 0.00175 0.00097 -0.00272 0.00081 0.00194 -0.00275 0.00016 -0.00273 0.00257 0.00090 -0.00003 -0.00087 -0.00041 -0.00231 0.00272 -0.00148 0.00100 0.00048 -0.00132 -0.00135 -0.00199 0.00236 0.00132 0.00128 -0.00003 -0.00134 0.00137 -0.00034 -0.00091 0.00125 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00006 -0.00005 -0.00007 -0.00002 -0.00005 0.00009 0.00006 0.00005 -0.00004 -0.00005 -0.00015 0.00008 0.00010 0.00012 0.00014 0.00003 0.00000 0.00000 -0.00004 0.00006 0.00007 0.00003 0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00003 -0.00001 -0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00012 0.00012 -0.00086 -0.00211 -0.00146 -0.00096 -0.00221 -0.00156 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.45011 3.42755 2.61520 2.56323 2.74031 2.73015 2.76600 2.62175 2.72509 2.71151 2.70050 2.71119 2.73143 2.68914 2.64981 2.85854 2.66355 2.06553 2.62770 2.06625 2.07172 2.63934 2.07211 2.70277 2.07209 2.65720 2.07111 2.07028 2.66773 2.06925 2.08754 2.08727 2.08536 2.69040 2.06993 2.07019 1.55979 2.08237 2.12759 2.06274 2.09286 2.05699 1.96021 2.26598 2.03467 2.13194 2.11658 2.04710 2.09079 2.14530 1.96005 2.07568 2.24746 2.06215 2.09243 2.12860 1.95156 2.20770 2.12393 1.99316 2.15166 2.13837 2.07886 2.09752 2.10681 2.09851 2.08036 2.10431 2.08948 2.08381 2.10989 2.12920 2.07676 2.07722 2.08661 2.09134 2.10524 2.10190 2.09895 2.08234 2.06565 2.11396 2.10357 1.93576 1.93600 1.93809 1.84767 1.90151 1.90222 2.10564 2.09248 2.08506 2.10887 2.08541 2.08891 -3.14147 0.00001 -0.00003 3.14156 -0.00003 -3.14156 3.14148 -0.00005 0.00010 -3.14140 -3.14156 0.00013 3.14146 0.00025 -0.00008 -3.14128 -0.00032 3.14121 3.14141 -0.00025 0.00000 -3.14159 3.14147 -0.00013 0.00005 -3.14155 -3.14147 0.00010 -0.00009 3.14151 3.14141 -0.00018 -0.00006 3.14152 -3.14156 0.00002 0.00003 -3.14156 -3.14157 0.00002 -0.00003 3.14157 3.14158 -0.00001 -0.00001 3.14159 3.14156 -0.00002 -0.00004 3.14152 3.14115 -0.00047 1.03115 -1.01694 -3.13502 -2.11004 2.12506 0.00697 3.14159 -0.00001 -0.00001 3.14158 0.00002 -3.14159 -3.14156 0.00002 -0.00005 -3.14156 3.14155 0.00005 0.00011 -3.14157 -3.14145 0.00005 -0.00001 3.14158 3.14157 -0.00002 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00002</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">0.001686 0.000340 0.008910 0.002215</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">-4.967169e-05</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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 9 3 5 6 8 5 10 11 12 13 9 10 15 14 18 17 21 12 22 23 16 24 16 25 19 26 27 20 28 29 30 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8214 1.8082 1.3845 1.3548 1.4486 1.4458 1.4652 1.3885 1.4436 1.4356 1.4305 1.4361 1.4475 1.4231 1.4016 1.5116 1.4114 1.0931 1.3902 1.0935 1.0965 1.396 1.0968 1.4323 1.0966 1.4066 1.0961 1.0958 1.4111 1.0954 1.1051 1.1049 1.104 1.4246 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0011|-DE/DX =    0.0017|-DE/DX =   -0.0003|-DE/DX =    0.001|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0011|-DE/DX =   -0.0009|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.001|-DE/DX =   -0.001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0014|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0011|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 3 2 2 6 1 1 5 2 2 4 3 3 12 9 9 10 3 3 14 1 1 7 4 4 7 5 5 12 6 6 11 6 6 16 8 8 16 7 7 19 13 13 14 9 9 20 8 8 8 29 29 30 15 15 20 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 5 6 8 8 5 10 10 4 11 11 12 13 13 10 15 15 14 18 18 7 17 17 7 21 21 12 22 22 11 23 23 16 24 24 16 25 25 19 26 26 14 27 27 20 28 28 29 30 31 30 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">89.5381 119.2443 121.9022 118.1021 119.9956 118.007 112.368 129.625 116.5959 122.2521 121.152 117.4042 119.7967 122.7991 112.1936 119.0701 128.7363 118.0969 119.7731 122.13 111.8664 126.6387 121.4948 114.0338 123.7244 122.2418 119.0612 120.063 120.8759 120.136 119.1402 120.7238 119.6719 119.2824 121.0457 121.9852 119.146 118.8688 119.5022 119.8269 120.6708 120.4537 120.3928 119.1535 118.4377 121.064 120.4983 110.9866 111.002 111.1585 105.7285 108.873 108.9157 120.6461 119.9672 119.3867 120.849 119.5371 119.6139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0006|-DE/DX =    0.0005|-DE/DX =   -0.0009|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">9 9 4 4 5 5 3 3 2 2 8 8 2 2 6 6 1 1 10 10 1 1 5 5 2 2 4 4 3 3 13 13 3 3 12 12 10 10 15 15 9 9 15 15 9 9 10 10 3 3 18 18 3 3 3 14 14 14 1 1 7 7 5 5 22 22 6 6 24 24 8 8 25 25 7 7 26 26 9 9 28 28 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 4 9 9 3 3 5 5 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 18 18 17 17 17 17 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 10 7 17 6 8 4 11 12 13 12 13 14 18 14 18 2 11 2 11 7 21 7 21 12 22 12 22 11 23 11 23 16 24 16 24 1 17 1 17 4 21 4 21 19 26 19 26 16 25 16 25 29 30 31 29 30 31 20 28 20 28 6 23 6 23 14 27 14 27 13 27 13 27 20 32 20 32 19 33 19 33 17 33 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-179.993 0.0024 -0.0026 179.9982 -0.005 -179.9952 179.9966 0.0015 0.007 -179.9858 -180.0031 0.0041 179.9891 0.0169 -0.0012 -179.9734 -0.0231 179.972 179.9824 -0.0224 -0.0016 -180.0 179.9931 -0.0053 -0.0001 -180.002 -179.9949 0.0032 -0.0054 179.9975 179.9871 -0.01 -0.0022 179.9965 -179.9946 0.0041 0.0022 -179.9985 -179.9982 0.0012 -0.0004 179.9981 180.0 -0.0015 -0.0005 179.9997 179.9991 -0.0007 -0.0036 179.9944 179.9679 -0.0342 59.1298 -58.1454 -179.5403 -120.8412 121.8837 0.4887 179.9988 -0.0016 -0.0004 179.9992 0.0022 -180.0008 -179.9959 0.0012 -0.0025 -179.996 179.9988 0.0053 0.0056 -180.0008 -179.9924 0.0012 -0.0009 179.9988 179.9989 -0.0014 -0.001 179.9999 179.9994 0.0002 0.0016 -179.9992 -179.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.546925"
                                 y3="-1.270025"
                                 z3="0.055146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.207588"
                                 y3="-0.429865"
                                 z3="0.047626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.584103"
                                 y3="-0.264294"
                                 z3="0.04323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.012048"
                                 y3="0.411532"
                                 z3="0.055598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.424063"
                                 y3="0.656405"
                                 z3="0.051071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.179423"
                                 y3="1.029776"
                                 z3="0.042381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.349931"
                                 y3="0.606005"
                                 z3="0.063876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.428202"
                                 y3="-1.441488"
                                 z3="0.039447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.230167"
                                 y3="-0.804428"
                                 z3="0.061483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.060436"
                                 y3="1.275101"
                                 z3="0.060362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.952868"
                                 y3="1.994154"
                                 z3="0.050349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.31282"
                                 y3="2.167082"
                                 z3="0.046091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.602751"
                                 y3="1.148874"
                                 z3="0.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.794711"
                                 y3="-1.276032"
                                 z3="0.035172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.630724"
                                 y3="1.187955"
                                 z3="0.069139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.383729"
                                 y3="0.02151"
                                 z3="0.034434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.347444"
                                 y3="-1.640701"
                                 z3="0.064109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.800256"
                                 y3="-2.792339"
                                 z3="0.03961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.745824"
                                 y3="0.357413"
                                 z3="0.071799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.606819"
                                 y3="-1.046666"
                                 z3="0.069297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.988806"
                                 y3="2.35405"
                                 z3="0.061593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.269573"
                                 y3="2.83967"
                                 z3="0.053173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.753196"
                                 y3="3.164795"
                                 z3="0.045425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.046491"
                                 y3="2.142387"
                                 z3="0.037304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.455658"
                                 y3="-2.142153"
                                 z3="0.032231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.738344"
                                 y3="2.270035"
                                 z3="0.071087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.471004"
                                 y3="0.096129"
                                 z3="0.031035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.237285"
                                 y3="-2.723199"
                                 z3="0.062133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.150733"
                                 y3="-2.923035"
                                 z3="-0.842107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.139102"
                                 y3="-2.918154"
                                 z3="0.913439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.529117"
                                 y3="-3.609682"
                                 z3="0.046831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.745268"
                                 y3="0.790037"
                                 z3="0.075868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.500566"
                                 y3="-1.66905"
                                 z3="0.071469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2642999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.879803 0.000000 4.251709 1.386444 0.000000 1.764576 2.373773 3.659125 0.000000 2.756074 1.339368 2.348089 1.456845 0.000000 5.256198 2.453306 1.424438 4.236842 2.780556 0.000000 2.601998 4.673785 5.997550 2.345972 3.774352 6.543127 0.000000 4.978106 2.440200 1.448552 4.811420 3.664170 2.483756 7.080672 0.000000 1.746461 4.453556 5.839333 2.529554 3.935421 6.666897 1.415511 6.688812 0.000000 2.596418 3.686062 4.893033 1.358268 2.560392 5.245630 1.452756 6.124169 2.385941 0.000000 4.111430 2.437367 2.785959 2.523017 1.438474 2.426445 4.521197 4.234505 5.032889 3.097925 0.000000 5.168309 2.822353 2.446465 3.759893 2.418589 1.429853 5.874013 3.777022 6.289262 4.463317 1.370909 0.000000 6.608319 3.744281 2.464145 5.663034 4.207628 1.428309 7.971232 2.844212 8.072828 6.664420 3.746505 2.506112 0.000000 6.341670 3.685594 2.431145 6.047044 4.778821 2.815308 8.359311 1.376496 8.038767 7.314503 5.045206 4.244401 2.432494 0.000000 3.943562 6.058357 7.359581 3.701058 5.082691 7.811794 1.406813 8.477095 2.435407 2.571780 5.641525 7.012277 9.233611 9.742238 0.000000 7.049997 4.200484 2.814190 6.407693 5.000166 2.423970 8.753246 2.442227 8.653445 7.549023 4.850166 3.746211 1.371455 1.424976 10.082215 0.000000 2.824958 5.685488 7.066914 3.916197 5.295672 7.986592 2.458194 7.778237 1.395589 3.705715 6.426949 7.671939 9.374882 9.149471 2.842810 9.872161 0.000000 4.606046 2.849200 2.537272 4.979830 4.188109 3.840877 7.026673 1.489669 6.349667 6.338046 5.130641 4.983321 4.333838 2.505406 8.429892 3.819961 7.239923 0.000000 4.503286 6.997880 8.353144 4.734113 6.177162 8.950585 2.408768 9.348788 2.771013 3.797942 6.895785 8.259377 10.378852 10.666413 1.390415 11.134684 2.438849 9.108098 0.000000 4.066058 6.842299 8.228243 4.820628 6.266763 9.028310 2.797301 9.043693 2.388978 4.238810 7.230245 8.546894 10.443022 10.404115 2.438502 11.042389 1.392455 8.586452 1.410945 0.000000 3.650920 4.238787 5.269493 2.174274 2.950262 5.335228 2.215475 6.614422 3.393665 1.081325 2.963629 4.305715 6.700868 7.693783 2.887831 7.732771 4.639096 7.030001 4.254627 4.965375 0.000000 4.493246 3.401435 3.871917 2.745617 2.188725 3.426815 4.253256 5.320286 5.052494 2.806576 1.087105 2.151112 4.651393 6.116878 5.171202 5.839261 6.433560 6.174469 6.507453 7.045271 2.310016 0.000000 6.177278 3.912862 3.433256 4.664507 3.422998 2.177151 6.617848 4.655482 7.180224 5.171288 2.147465 1.090579 2.735845 4.887620 7.644000 4.098788 8.573927 5.957323 8.950722 9.360920 4.810837 2.504825 0.000000 7.424150 4.621013 3.443182 6.300959 4.855427 2.173447 8.535870 3.932305 8.785634 7.159688 4.096327 2.733797 1.088106 3.427679 9.724219 2.147523 10.127116 5.421909 10.938985 11.120436 7.038522 4.827567 2.510893 0.000000 7.056720 4.580204 3.431079 6.953637 5.757537 3.904162 9.224520 2.145125 8.788283 8.256518 6.114285 5.333585 3.399756 1.089507 10.621962 2.164859 9.815971 2.733854 11.477046 11.116648 8.696939 7.191278 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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">0.74105 1.22732 0.97848 1.00535 1.09023 0.86283 1.79208 1.79724 1.80746 0.21104 0.21033 0.20913 0.62917 0.69433 0.81922 0.29055 0.46278 0.83914 1.15969 0.83030 0.88040 0.76510 0.96629 1.12945 0.84717 -0.03986 0.20389 0.29011 1.17433 0.81371 0.75976 0.44595 0.86580 0.93730 0.79131 0.15971 0.10772 0.21977 1.17433 0.81371 0.74440 0.68707 0.94562 0.85302 0.82960 -0.04487 -0.05924 0.29051 1.17434 0.81380 0.76793 0.35706 0.91059 0.90455 0.77685 -0.14842 0.02361 0.19655 1.17431 0.81386 0.75872 0.38345 0.93205 0.92039 0.77617 -0.17855 -0.24762 0.20968 1.17432 0.81385 0.75699 0.36743 0.93042 0.89871 0.79804 -0.14744 -0.36795 0.20456 1.17438 0.81383 0.76204 0.35593 0.93310 0.91011 0.74681 -0.19668 -0.14127 0.19433 1.17429 0.81376 0.74125 0.68908 0.88811 0.93527 0.81757 0.01087 0.06708 0.28180 1.17427 0.81393 0.74302 0.55975 0.90772 0.94618 0.79805 0.08998 0.17757 0.23240 1.17432 0.81400 0.75254 0.51678 0.94509 0.92350 0.77164 0.04090 0.12534 0.24033 1.17437 0.81394 0.75469 0.54711 0.94180 0.94160 0.73826 0.03851 0.13788 0.23355 1.17433 0.81402 0.75173 0.54373 0.91529 0.94914 0.77306 0.08378 0.18025 0.24907 1.17436 0.81401 0.75249 0.56099 0.93562 0.92878 0.76528 0.09224 0.17840 0.24798 1.17434 0.81403 0.75181 0.53827 0.92145 0.94695 0.76489 0.06293 0.21164 0.24382 1.17438 0.81409 0.75489 0.52271 0.94833 0.92219 0.75172 0.15406 -0.04157 0.23988 1.17432 0.81407 0.74961 0.52388 0.91338 0.94855 0.77847 -0.02971 0.17212 0.22474 1.17415 0.81427 0.72457 0.71808 0.93741 0.87948 0.93485 0.21666 0.16971 0.24387 1.17437 0.81413 0.75426 0.50697 0.94089 0.91664 0.76706 0.13753 -0.02115 0.24937 1.17439 0.81414 0.75605 0.51699 0.93315 0.92416 0.76067 0.09241 0.02312 0.24548 0.51806 0.22600 0.51878 0.24720 0.51758 0.23597 0.51931 0.24084 0.51918 0.23662 0.51969 0.23462 0.51889 0.24982 0.51750 0.23297 0.50652 0.24741 0.50643 0.24701 0.51503 0.27046 0.51899 0.25077 0.51851 0.24863</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7610 1.9107 -0.0028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0566</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.3617 -106.7580 -130.5124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6022 -0.0672 0.1274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1824 5.7860 -17.9684 0.6022 -0.0672 0.1274</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.6544 47.9649 -20.4516 10.3500 4.7855 -5.2023 13.2737 8.7598 -5.5476 0.0203</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7932.4576 -1399.5004 -155.4128 -1.0523 10.7950 -7.3312 1.9363 18.5093 0.7667 -1539.4666 -1720.6464 -304.1160 0.3276 4.6856 -14.5053</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.559878"
                                 y3="-1.382827"
                                 z3="0.055454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.246887"
                                 y3="-0.462588"
                                 z3="0.047747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.618573"
                                 y3="-0.27501"
                                 z3="0.043351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.009989"
                                 y3="0.353602"
                                 z3="0.055893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.430948"
                                 y3="0.618983"
                                 z3="0.051414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.210439"
                                 y3="1.047172"
                                 z3="0.04244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.375235"
                                 y3="0.609825"
                                 z3="0.06393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.466111"
                                 y3="-1.446322"
                                 z3="0.039392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.279244"
                                 y3="-0.823055"
                                 z3="0.06173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.074538"
                                 y3="1.244964"
                                 z3="0.060528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.941624"
                                 y3="1.969253"
                                 z3="0.050875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.317132"
                                 y3="2.17101"
                                 z3="0.046448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.633928"
                                 y3="1.188789"
                                 z3="0.037528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.854713"
                                 y3="-1.256302"
                                 z3="0.034706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.662528"
                                 y3="1.216605"
                                 z3="0.068917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.441684"
                                 y3="0.050187"
                                 z3="0.033696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.430766"
                                 y3="-1.639216"
                                 z3="0.064375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.843152"
                                 y3="-2.823586"
                                 z3="0.039753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.811099"
                                 y3="0.404558"
                                 z3="0.071572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.696495"
                                 y3="-1.015446"
                                 z3="0.069299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.956194"
                                 y3="2.331594"
                                 z3="0.061543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.250208"
                                 y3="2.816406"
                                 z3="0.053889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.734598"
                                 y3="3.184893"
                                 z3="0.045916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.073043"
                                 y3="2.193834"
                                 z3="0.036815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.5137"
                                 y3="-2.132783"
                                 z3="0.031751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.750229"
                                 y3="2.309144"
                                 z3="0.070646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.533332"
                                 y3="0.144934"
                                 z3="0.029983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.349328"
                                 y3="-2.73162"
                                 z3="0.062659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.194934"
                                 y3="-2.965016"
                                 z3="-0.844031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.186633"
                                 y3="-2.96104"
                                 z3="0.917816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.616986"
                                 y3="-3.610956"
                                 z3="0.04472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.80584"
                                 y3="0.863611"
                                 z3="0.075431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.602462"
                                 y3="-1.631796"
                                 z3="0.071412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2642999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.953782 0.000000 4.322829 1.384459 0.000000 1.821418 2.399942 3.682631 0.000000 2.823234 1.354831 2.363258 1.465179 0.000000 5.353596 2.476881 1.448610 4.277059 2.812294 0.000000 2.695599 4.744928 6.058802 2.379097 3.806215 6.600215 0.000000 5.026415 2.427500 1.445790 4.824466 3.671218 2.506570 7.143693 0.000000 1.808204 4.540483 5.923253 2.556183 3.980591 6.753821 1.436093 6.774125 0.000000 2.677720 3.734670 4.933143 1.388456 2.582517 5.288708 1.447490 6.159728 2.393328 0.000000 4.182580 2.450928 2.801594 2.533604 1.443613 2.449046 4.525869 4.247272 5.060912 3.101922 0.000000 5.259377 2.842756 2.464526 3.791147 2.442642 1.435627 5.902597 3.795430 6.346974 4.488265 1.390233 0.000000 6.706471 3.768182 2.490863 5.705407 4.241451 1.430524 8.030105 2.882292 8.164948 6.708740 3.773912 2.516422 0.000000 6.415873 3.694126 2.441994 6.081692 4.804859 2.830140 8.438918 1.401552 8.145532 7.366920 5.071167 4.264495 2.455040 0.000000 4.047674 6.143396 7.432361 3.753129 5.128446 7.874834 1.423141 8.553760 2.464496 2.588159 5.654496 7.044646 9.296550 9.833327 0.000000 7.146739 4.226045 2.841796 6.458842 5.042947 2.443872 8.834714 2.478399 8.764583 7.610637 4.892203 3.776358 1.396030 1.432288 10.171375 0.000000 2.882328 5.798316 7.180158 3.958927 5.360587 8.099702 2.484417 7.899272 1.411428 3.724287 6.471770 7.749340 9.495631 9.293419 2.865213 10.016002 0.000000 4.632785 2.849989 2.558454 4.994144 4.203587 3.888145 7.103325 1.511600 6.440988 6.382569 5.156281 5.022223 4.393863 2.550056 8.524037 3.874400 7.369750 0.000000 4.611711 7.111095 8.457066 4.801405 6.245761 9.044443 2.444509 9.460095 2.813791 3.829921 6.931664 8.318000 10.474481 10.794413 1.406643 11.258425 2.466248 9.236773 0.000000 4.152922 6.965391 8.348010 4.882398 6.341707 9.142680 2.833687 9.172780 2.424908 4.269439 7.278283 8.623935 10.563015 10.554014 2.459907 11.189096 1.411093 8.729021 1.424623 0.000000 3.735509 4.250573 5.265283 2.192666 2.937956 5.323927 2.231181 6.608671 3.420858 1.093056 2.920403 4.276369 6.688519 7.698193 2.927028 7.741718 4.678765 7.043442 4.309740 5.019222 0.000000 4.572742 3.427128 3.894369 2.766497 2.204844 3.448664 4.244165 5.339765 5.069789 2.806050 1.093495 2.165356 4.676152 6.147258 5.166678 5.882499 6.462522 6.207500 6.523555 7.074363 2.259051 0.000000 6.269504 3.939214 3.461848 4.694491 3.448293 2.190043 6.630337 4.688636 7.227046 5.185685 2.166232 1.096466 2.755350 4.921303 7.654551 4.141841 8.637986 6.009462 8.986649 9.419487 4.767798 2.511581 0.000000 7.535814 4.657914 3.481330 6.355321 4.901980 2.187272 8.595535 3.979067 8.880480 7.210328 4.137542 2.756022 1.096786 3.457038 9.784546 2.175116 10.247703 5.490622 11.030288 11.237592 7.030630 4.862882 2.539804 0.000000 7.113262 4.582084 3.439944 6.981491 5.779876 3.926479 9.302478 2.159608 8.890002 8.306103 6.142552 5.361053 3.436113 1.096581 10.713327 2.184158 9.956760 2.758460 11.605634 11.265803 8.702348 7.224908 6.000106 4.349002 0.000000 4.879469 6.606695 7.808830 4.220634 5.449918 8.060124 2.185941 9.033977 3.460425 2.879567 5.702026 7.068752 9.450856 10.245419 1.096054 10.439317 3.961267 9.165440 2.180113 3.456634 2.794139 5.026128 7.535926 9.824007 11.183937 0.000000 8.236185 5.321269 3.937242 7.546252 6.120806 3.443226 9.919525 3.455435 9.860256 8.677927 5.881818 4.677777 2.167355 2.186606 11.247101 1.095758 11.108367 4.735994 12.347231 12.284816 8.766672 6.827516 4.865386 2.516045 2.495525 11.489308 0.000000 3.098439 6.038737 7.388298 4.546408 5.837612 8.451613 3.480534 7.920455 2.188082 4.581255 7.077607 8.275127 9.801485 9.321573 3.960633 10.178566 1.095438 7.193104 3.460125 2.181778 5.600288 7.206692 9.229703 10.632114 9.881238 5.056687 11.256461 0.000000 4.172650 2.820675 2.864097 4.700492 4.093717 4.232580 6.680619 2.168584 5.947691 6.063872 5.169009 5.214082 4.896931 3.281205 8.083577 4.516994 6.817834 1.105107 8.734353 8.179832 6.790141 6.165473 6.237357 5.972699 3.531828 8.768619 5.409010 6.610895 0.000000 4.155812 2.807562 2.857625 4.684887 4.080399 4.228502 6.664427 2.168654 5.931246 6.048387 5.158433 5.207134 4.897472 3.287045 8.067488 4.521561 6.801879 1.104945 8.718205 8.163886 6.775559 6.154266 6.231610 5.973295 3.541255 8.752862 5.415636 6.595659 1.761871 0.000000 5.636009 3.940762 3.482150 6.093173 5.295590 4.675836 8.167406 2.169892 7.438459 7.481554 6.188404 5.926276 4.906299 2.660163 9.584168 4.090674 8.285799 1.103991 10.247627 9.668413 8.147056 7.255774 6.852895 5.984626 2.404722 10.249807 4.755207 8.014719 1.797039 1.797386 0.000000 5.706751 8.161249 9.492999 5.818279 7.240961 10.018015 3.439998 10.528536 3.909208 4.746670 7.825998 9.216222 11.444451 11.851759 2.172196 12.274577 3.450397 10.329556 1.095562 2.182096 5.066974 7.321317 9.818818 11.953194 12.678775 2.512991 13.358595 4.354343 9.824344 9.808269 11.342751 0.000000 5.048751 7.935986 9.320361 5.934458 7.384799 10.172056 3.929365 10.070331 3.420224 5.364509 8.359498 9.696448 11.585046 11.463385 3.446265 12.161083 2.171720 9.520555 2.184718 1.095749 6.107074 8.169816 10.506276 12.286336 12.126579 4.354512 13.255473 2.507250 8.944813 8.929249 10.409366 2.503685 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9775150 0.1483439 0.1289008</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= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 57749 LenC2= 9630 LenP2D= 30803.</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= 234 RedAO= T EigKep= 5.23D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 33 MxSgA2= 33.</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">-1145.10289666596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.17634840547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073451739514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.36884702144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192498615967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.77095665359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.597890367848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.37592603635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.604969382764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44647484149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070548805133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44766368993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001188848449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44770363677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039946839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44773798855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034351778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791449846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176509914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791439455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791471635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791489285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791494295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791494420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791494429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.44791494436</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">-1145.44791494433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1145.44791494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141463631876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.624709444449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.866417176489e+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=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   939524096 MDV=   561337145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337145 LenY=   561281948</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=  27495 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">2.99403636e-01 7.51714748e-01 -1.09508859e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 7 6 6 6 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">0.022841232 -0.041894708 -0.000135121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011769169 -0.011100670 -0.000059100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005025147 -0.012201553 0.000003039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019034506 0.001993801 -0.000055966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364037 0.008589678 0.000022706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008042947 0.009315874 -0.000015885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007201778 0.016510652 -0.000001653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016011467 0.002641691 0.000097823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747430 0.006025398 0.000026423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027010633 0.010321413 0.000104409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013948366 -0.002673420 0.000043282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012614500 0.003330059 -0.000039100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010708101 0.014046247 0.000044336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015281286 0.004245215 -0.000028433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412400 0.006593590 0.000010756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013721381 -0.011856333 -0.000067007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002791768 -0.009710215 -0.000024973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011272902 -0.009077394 0.000117459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011202208 0.003342553 0.000044403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010551515 -0.003225850 0.000029064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518132 0.007498583 0.000002445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021500 0.003874129 0.000010297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315866 0.003613841 0.000000702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677658 0.005095372 -0.000003620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017335 -0.004536409 -0.000000692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903136 0.005517686 0.000008944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004006530 0.001551924 -0.000010409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006675 -0.004682075 -0.000004219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001696860 -0.000195111 -0.000912192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634328 -0.000116162 0.000790122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005941670 -0.001808186 -0.000022119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002502 0.001898778 0.000017563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269901 -0.002928397 0.000006715</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041894708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008415746</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45687434896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45707258179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198232828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45703562204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036959745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45709855404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062931995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730940301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210848971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730857314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000829870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730978277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001209633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730984340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730989899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730990062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730990098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730990099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730990097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1145.45730990</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140516350583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.589456315496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.849360019092e+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=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   939524096 MDV=   561337145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337145 LenY=   561281948</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=  27495 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">
                  <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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-88.108941 -13.999558 -9.959646 -9.943762 -9.942893 -9.936881 -9.927997 -9.926611 -9.922514 -9.922014 -9.919434 -9.916321 -9.914220 -9.913987 -9.912817 -9.911906 -9.911132 -9.909548 -9.908541 -9.883167 -7.709962 -5.732113 -5.727514 -5.720820 -0.873725 -0.813830 -0.779482 -0.755040 -0.742695 -0.702538 -0.697979 -0.692516 -0.657086 -0.648326 -0.619779 -0.594963 -0.580125 -0.547099 -0.531719 -0.526521 -0.516392 -0.476051 -0.460727 -0.459275 -0.448187 -0.420891 -0.415376 -0.403053 -0.392224 -0.384881 -0.382453 -0.379897 -0.376397 -0.363910 -0.361381 -0.350406 -0.347120 -0.336273 -0.322262 -0.316453 -0.315653 -0.313046 -0.307174 -0.294901 -0.285940 -0.272448 -0.255290 -0.241685 -0.213154 -0.209638 -0.201251 -0.192532 -0.096733 -0.070127 -0.038543 -0.033892 -0.017577 0.001134 0.004576 0.051021 0.058412 0.091521 0.097658 0.102585 0.103990 0.113852 0.118079 0.125906 0.128799 0.130395 0.133939 0.139925 0.145224 0.151214 0.162797 0.177788 0.179537 0.185124 0.201899 0.208815 0.215719 0.221117 0.227566 0.231400 0.241200 0.247489 0.247699 0.258876 0.261870 0.262669 0.269349 0.273188 0.285841 0.287833 0.299116 0.305401 0.311706 0.321870 0.326905 0.329436 0.335105 0.338403 0.348703 0.351251 0.353422 0.359461 0.360464 0.364462 0.365954 0.376935 0.378137 0.380188 0.383167 0.393257 0.396448 0.399817 0.403936 0.405612 0.411153 0.413246 0.423705 0.428027 0.434722 0.446283 0.450197 0.465066 0.467659 0.476840 0.497439 0.501016 0.506118 0.510754 0.524117 0.542121 0.547170 0.575370 0.585144 0.590341 0.600062 0.604225 0.614011 0.615864 0.629102 0.634942 0.655519 0.678008 0.682312 0.700368 0.710741 0.718328 0.728293 0.749343 0.754157 0.787765 0.813923 0.837326 0.868328 0.896611 0.907151 0.918205 0.932679 0.942106 0.952859 0.963944 0.965079 0.973236 0.993232 1.001307 1.027601 1.056567 1.065450 1.082690 1.092092 1.101014 1.137610 1.162149 1.167276 1.181403 1.195897 1.208983 1.218439 1.243299 1.255492 1.296668 1.336586 1.355903 1.438538 1.448096 1.470806 1.513850 5.103759 5.149550 5.283959 7.589811 22.270364 22.381020 22.458097 22.503977 22.530925 22.564874 22.567492 22.597043 22.625749 22.638330 22.676187 22.684143 22.697170 22.713688 22.740296 22.766078 22.780904 22.792232 31.570081 191.875214</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">121.095731 22.044963 15.954008 15.953002 15.953051 15.953044 15.953999 15.953400 15.953812 15.953627 15.954763 15.953347 15.955098 15.955450 15.954740 15.954999 15.956407 15.954860 15.956199 15.955699 18.393004 17.454638 17.460525 17.471643 1.799208 1.603132 1.547478 1.613077 1.615390 1.741807 1.645193 1.609500 1.745334 1.879369 1.512858 1.584266 1.563469 1.531951 1.519611 1.523321 1.485496 1.429755 1.302822 1.289958 1.212134 1.321425 1.452706 1.419381 1.321727 0.976694 1.404741 1.445489 1.317452 1.317952 0.975394 1.513649 1.000212 1.255708 1.659855 1.024068 1.483827 1.456489 1.480971 1.755904 1.137815 1.218287 1.263757 1.170011 1.245621 1.913262 1.517287 1.353351 1.548958 1.459638 1.452361 1.545968 1.544648 2.013555 1.509911 2.271820 1.750685 1.447254 1.228408 1.174845 1.695229 1.177938 1.191675 1.888819 1.130870 1.161780 1.184815 1.227330 1.259942 1.207802 1.165757 1.333980 1.296479 0.870433 2.081588 1.259805 1.175913 1.125957 1.360143 1.140110 1.250362 1.321196 1.372599 1.177900 1.363988 1.120001 1.726165 1.338720 1.554999 1.329534 1.750583 1.713467 1.359486 1.518606 1.790143 1.419100 1.790715 1.403414 1.669280 1.740960 1.412628 2.047974 2.036703 1.498499 1.967800 1.958960 1.934455 1.658930 1.461343 1.935181 1.457764 2.269021 2.061091 2.009650 2.442368 1.504051 2.448349 1.498695 2.262142 1.538797 2.249366 2.225317 1.549257 2.174856 2.351404 1.511185 2.374849 1.608676 2.478058 2.484079 2.088915 1.676205 2.333631 2.339552 2.402255 3.021922 2.252105 2.718301 3.056184 3.167241 2.536983 2.409330 2.423253 2.185499 2.560016 2.414964 2.548672 2.204378 2.195271 2.117376 2.164579 2.230370 2.701278 2.891348 2.852411 2.923304 2.930161 2.808704 2.999311 2.944267 2.917313 2.955449 2.929159 2.969393 2.691560 2.895861 2.873661 2.519975 2.899704 2.744011 2.590512 2.600098 2.953057 2.818055 2.851706 3.073819 2.991898 2.851538 2.738065 2.819061 2.787136 2.909589 2.884009 2.911410 3.008222 4.016550 13.838125 13.884687 13.865855 29.877015 57.411052 57.409843 57.412817 57.405308 57.412023 57.407403 57.404521 57.408937 57.401250 57.397923 57.397498 57.397071 57.397655 57.400572 57.395589 57.387281 57.382253 57.382864 80.068367 495.465658</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.140516350583D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT972.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 10:26:05 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S N C C C 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="33">0.332295 -0.032525 -0.275373 -0.234147 0.223121 0.457552 0.571060 0.447410 -0.419085 -0.442882 -0.304430 -0.321702 -0.434389 -0.450163 -0.430143 -0.240674 -0.269426 -0.813056 -0.240088 -0.240556 0.255944 0.234020 0.246447 0.239852 0.244201 0.245694 0.231290 0.249530 0.246070 0.246556 0.214505 0.230233 0.232860</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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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S N C C C 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="33">0.283513 -0.042425 -0.254713 -0.229091 0.229669 0.456098 0.601541 0.413967 -0.406219 -0.429665 -0.302662 -0.322568 -0.428759 -0.426412 -0.420810 -0.243675 -0.271703 -0.796260 -0.234793 -0.238577 0.247664 0.228462 0.243209 0.236408 0.237026 0.240350 0.228650 0.244191 0.246176 0.246619 0.208439 0.227259 0.229091</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.57635140e-01 7.72621677e-01 -9.91074964e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6548 1.9638 -0.0025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2340 -106.6502 -131.4402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6825 -0.0787 0.1315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2075 5.7912 -18.9987 0.6825 -0.0787 0.1315</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.2959 52.9960 -20.6145 10.0518 7.1750 -5.1642 14.0784 10.2728 -5.5525 0.0262</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8057.5059 -1430.8727 -157.5629 1.8987 10.4304 -7.2095 2.2361 19.0815 0.9882 -1570.6499 -1770.5356 -310.7682 0.4453 4.7152 -16.3332</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">-1145.4573099</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.976E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.655E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.8194269,4.3056501,-14.125077,0.5073909,-0.0585234,0.0977877</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H13N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2576351 0.7726217 -0.0009911</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="-1.55987793"
                        y3="-1.38282712"
                        z3="0.05545389">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001468805 -0.001914514 -0.000007199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.001036042 -0.000425575 -0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000510233 -0.001179871 -0.000016679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000447530 0.002967839 0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001362677 0.001145094 0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001163407 0.001188500 -0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.001486902 -0.000341148 -0.000004798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000459468 0.001091662 -0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.003633960 0.001299953 0.000014079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001190181 -0.001499129 -0.000001216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000311260 -0.000911571 0.000001590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000227527 -0.000583596 -0.000002108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.001059206 0.000111715 0.000003691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000890007 0.000949822 0.000012709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000275381 -0.000447796 0.000000466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000139947 -0.001327275 0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.001576672 -0.000141229 -0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000104132 -0.000988288 -0.000013631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000271419 -0.000427326 -0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000390637 0.000880007 0.000002861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000582727 -0.000188055 -0.000001700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000230505 0.000066065 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000216509 -0.000049211 0.000001045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000140002 -0.000288300 -0.000000435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000263990 -0.000055240 -0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000047623 -0.000116745 0.000000008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000169738 0.000238563 -0.000000467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026038 0.000285208 0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000193152 0.000142928 0.000095278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000204256 0.000131513 -0.000071656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000153778 0.000289771 -0.000007694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000195018 0.000069442 -0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000200785 0.000026786 -0.000000757</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.24688687"
                        y3="-0.46258811"
                        z3="0.04774703"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.61857255"
                        y3="-0.27500982"
                        z3="0.04335084"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00998945"
                        y3="0.35360212"
                        z3="0.0558934"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43094811"
                        y3="0.61898341"
                        z3="0.05141409"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.21043901"
                        y3="1.04717214"
                        z3="0.04244022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.37523515"
                        y3="0.60982495"
                        z3="0.06393035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4661107"
                        y3="-1.44632209"
                        z3="0.03939193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2792437"
                        y3="-0.82305481"
                        z3="0.06172994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.07453769"
                        y3="1.24496363"
                        z3="0.0605284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.94162387"
                        y3="1.96925331"
                        z3="0.05087454"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31713209"
                        y3="2.17100966"
                        z3="0.04644794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.63392756"
                        y3="1.18878886"
                        z3="0.03752839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.85471344"
                        y3="-1.25630181"
                        z3="0.03470602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.66252773"
                        y3="1.21660505"
                        z3="0.0689167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.44168397"
                        y3="0.0501869"
                        z3="0.03369644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.430766"
                        y3="-1.63921561"
                        z3="0.06437543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.84315152"
                        y3="-2.82358583"
                        z3="0.03975323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.81109865"
                        y3="0.40455767"
                        z3="0.07157193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.69649516"
                        y3="-1.01544643"
                        z3="0.0692987"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9561943"
                        y3="2.3315937"
                        z3="0.06154313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2502083"
                        y3="2.81640565"
                        z3="0.05388886"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.73459821"
                        y3="3.18489282"
                        z3="0.04591641"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07304284"
                        y3="2.19383401"
                        z3="0.03681525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.51369957"
                        y3="-2.1327826"
                        z3="0.03175125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75022867"
                        y3="2.30914354"
                        z3="0.07064592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.53333203"
                        y3="0.14493385"
                        z3="0.02998318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34932782"
                        y3="-2.73162041"
                        z3="0.0626586"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.19493433"
                        y3="-2.96501623"
                        z3="-0.84403087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.18663349"
                        y3="-2.96104026"
                        z3="0.9178159"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.61698639"
                        y3="-3.610956"
                        z3="0.04472042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.80583998"
                        y3="0.86361113"
                        z3="0.07543122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.60246163"
                        y3="-1.6317963"
                        z3="0.07141235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2642999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H13NS)]</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="-1.55988"
                        y3="-1.38283"
                        z3="0.05545"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.24689"
                        y3="-0.46259"
                        z3="0.04775"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.61857"
                        y3="-0.27501"
                        z3="0.04335"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00999"
                        y3="0.3536"
                        z3="0.05589"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43095"
                        y3="0.61898"
                        z3="0.05141"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.21044"
                        y3="1.04717"
                        z3="0.04244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.37523"
                        y3="0.60983"
                        z3="0.06393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.46611"
                        y3="-1.44632"
                        z3="0.03939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.27924"
                        y3="-0.82306"
                        z3="0.06173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.07454"
                        y3="1.24496"
                        z3="0.06053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.94162"
                        y3="1.96925"
                        z3="0.05088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31713"
                        y3="2.17101"
                        z3="0.04645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.63393"
                        y3="1.18879"
                        z3="0.03753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.85471"
                        y3="-1.2563"
                        z3="0.03471"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.66253"
                        y3="1.21661"
                        z3="0.06892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.44168"
                        y3="0.05019"
                        z3="0.0337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.43077"
                        y3="-1.63922"
                        z3="0.06438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.84315"
                        y3="-2.82359"
                        z3="0.03975"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.8111"
                        y3="0.40456"
                        z3="0.07157"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.6965"
                        y3="-1.01545"
                        z3="0.0693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95619"
                        y3="2.33159"
                        z3="0.06154"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.25021"
                        y3="2.81641"
                        z3="0.05389"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7346"
                        y3="3.18489"
                        z3="0.04592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07304"
                        y3="2.19383"
                        z3="0.03682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5137"
                        y3="-2.13278"
                        z3="0.03175"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75023"
                        y3="2.30914"
                        z3="0.07065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.53333"
                        y3="0.14493"
                        z3="0.02998"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34933"
                        y3="-2.73162"
                        z3="0.06266"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.19493"
                        y3="-2.96502"
                        z3="-0.84403"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.18663"
                        y3="-2.96104"
                        z3="0.91782"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.61699"
                        y3="-3.61096"
                        z3="0.04472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.80584"
                        y3="0.86361"
                        z3="0.07543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.60246"
                        y3="-1.6318"
                        z3="0.07141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C18H13NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2642999999998</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/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/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-24179.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=000251363-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251363</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 14 12 12 12 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="33">31.9720718 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 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="33">0 2 0 0 0 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.003633 0.000765 0.013438 0.004650</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.140545e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1454.1226016492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.559878"
                                 y3="-1.382827"
                                 z3="0.055454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.246887"
                                 y3="-0.462588"
                                 z3="0.047747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.618573"
                                 y3="-0.27501"
                                 z3="0.043351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.009989"
                                 y3="0.353602"
                                 z3="0.055893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.430948"
                                 y3="0.618983"
                                 z3="0.051414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.210439"
                                 y3="1.047172"
                                 z3="0.04244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.375235"
                                 y3="0.609825"
                                 z3="0.06393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.466111"
                                 y3="-1.446322"
                                 z3="0.039392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.279244"
                                 y3="-0.823055"
                                 z3="0.06173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.074538"
                                 y3="1.244964"
                                 z3="0.060528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.941624"
                                 y3="1.969253"
                                 z3="0.050875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.317132"
                                 y3="2.17101"
                                 z3="0.046448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.633928"
                                 y3="1.188789"
                                 z3="0.037528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.854713"
                                 y3="-1.256302"
                                 z3="0.034706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.662528"
                                 y3="1.216605"
                                 z3="0.068917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.441684"
                                 y3="0.050187"
                                 z3="0.033696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.430766"
                                 y3="-1.639216"
                                 z3="0.064375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.843152"
                                 y3="-2.823586"
                                 z3="0.039753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.811099"
                                 y3="0.404558"
                                 z3="0.071572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.696495"
                                 y3="-1.015446"
                                 z3="0.069299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.956194"
                                 y3="2.331594"
                                 z3="0.061543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.250208"
                                 y3="2.816406"
                                 z3="0.053889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.734598"
                                 y3="3.184893"
                                 z3="0.045916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.073043"
                                 y3="2.193834"
                                 z3="0.036815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.5137"
                                 y3="-2.132783"
                                 z3="0.031751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.750229"
                                 y3="2.309144"
                                 z3="0.070646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.533332"
                                 y3="0.144934"
                                 z3="0.029983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.349328"
                                 y3="-2.73162"
                                 z3="0.062659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.194934"
                                 y3="-2.965016"
                                 z3="-0.844031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.186633"
                                 y3="-2.96104"
                                 z3="0.917816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.616986"
                                 y3="-3.610956"
                                 z3="0.04472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.80584"
                                 y3="0.863611"
                                 z3="0.075431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.602462"
                                 y3="-1.631796"
                                 z3="0.071412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2642999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.953782 0.000000 4.322830 1.384459 0.000000 1.821418 2.399942 3.682631 0.000000 2.823234 1.354831 2.363259 1.465178 0.000000 5.353596 2.476881 1.448610 4.277059 2.812294 0.000000 2.695599 4.744928 6.058803 2.379097 3.806215 6.600215 0.000000 5.026416 2.427500 1.445790 4.824466 3.671218 2.506569 7.143694 0.000000 1.808205 4.540484 5.923254 2.556183 3.980591 6.753822 1.436093 6.774125 0.000000 2.677720 3.734670 4.933144 1.388457 2.582517 5.288708 1.447489 6.159729 2.393328 0.000000 4.182580 2.450928 2.801594 2.533603 1.443613 2.449046 4.525869 4.247272 5.060912 3.101922 0.000000 5.259377 2.842756 2.464526 3.791147 2.442643 1.435627 5.902597 3.795431 6.346974 4.488265 1.390233 0.000000 6.706472 3.768182 2.490863 5.705407 4.241452 1.430525 8.030105 2.882292 8.164949 6.708741 3.773912 2.516422 0.000000 6.415872 3.694125 2.441993 6.081691 4.804859 2.830139 8.438917 1.401551 8.145532 7.366921 5.071167 4.264496 2.455041 0.000000 4.047674 6.143397 7.432362 3.753130 5.128446 7.874834 1.423141 8.553761 2.464496 2.588159 5.654496 7.044647 9.296551 9.833327 0.000000 7.146739 4.226045 2.841796 6.458842 5.042947 2.443872 8.834714 2.478399 8.764583 7.610638 4.892203 3.776358 1.396030 1.432288 10.171375 0.000000 2.882328 5.798316 7.180159 3.958928 5.360587 8.099702 2.484418 7.899272 1.411428 3.724288 6.471770 7.749340 9.495631 9.293418 2.865213 10.016002 0.000000 4.632786 2.849989 2.558454 4.994145 4.203587 3.888145 7.103325 1.511600 6.440989 6.382570 5.156281 5.022224 4.393864 2.550055 8.524038 3.874400 7.369750 0.000000 4.611712 7.111095 8.457067 4.801406 6.245761 9.044443 2.444509 9.460096 2.813791 3.829921 6.931664 8.318000 10.474482 10.794413 1.406642 11.258425 2.466249 9.236774 0.000000 4.152922 6.965391 8.348010 4.882398 6.341706 9.142679 2.833687 9.172780 2.424907 4.269438 7.278282 8.623934 10.563016 10.554013 2.459906 11.189096 1.411093 8.729021 1.424623 0.000000 3.735509 4.250573 5.265283 2.192667 2.937956 5.323927 2.231182 6.608671 3.420858 1.093056 2.920403 4.276369 6.688519 7.698193 2.927029 7.741718 4.678766 7.043442 4.309740 5.019222 0.000000 4.572742 3.427128 3.894370 2.766497 2.204845 3.448665 4.244165 5.339765 5.069790 2.806050 1.093496 2.165356 4.676153 6.147258 5.166678 5.882499 6.462522 6.207501 6.523555 7.074362 2.259051 0.000000 6.269504 3.939214 3.461849 4.694490 3.448293 2.190043 6.630336 4.688636 7.227046 5.185685 2.166232 1.096466 2.755350 4.921303 7.654552 4.141841 8.637986 6.009463 8.986649 9.419486 4.767797 2.511581 0.000000 7.535814 4.657914 3.481330 6.355320 4.901981 2.187272 8.595535 3.979067 8.880481 7.210328 4.137542 2.756022 1.096785 3.457038 9.784546 2.175116 10.247703 5.490622 11.030288 11.237592 7.030630 4.862882 2.539804 0.000000 7.113262 4.582085 3.439944 6.981491 5.779876 3.926479 9.302478 2.159608 8.890003 8.306104 6.142552 5.361054 3.436113 1.096582 10.713328 2.184158 9.956760 2.758460 11.605635 11.265803 8.702348 7.224909 6.000107 4.349002 0.000000 4.879469 6.606695 7.808831 4.220635 5.449918 8.060124 2.185941 9.033977 3.460426 2.879567 5.702027 7.068752 9.450857 10.245419 1.096055 10.439317 3.961268 9.165441 2.180113 3.456634 2.794140 5.026128 7.535926 9.824007 11.183938 0.000000 8.236185 5.321269 3.937241 7.546251 6.120807 3.443226 9.919525 3.455435 9.860257 8.677927 5.881817 4.677777 2.167355 2.186606 11.247101 1.095758 11.108367 4.735994 12.347231 12.284816 8.766672 6.827516 4.865386 2.516045 2.495525 11.489308 0.000000 3.098439 6.038738 7.388298 4.546408 5.837611 8.451613 3.480534 7.920456 2.188082 4.581255 7.077607 8.275127 9.801486 9.321573 3.960633 10.178566 1.095437 7.193104 3.460125 2.181778 5.600288 7.206691 9.229703 10.632114 9.881239 5.056687 11.256461 0.000000 4.172650 2.820675 2.864097 4.700491 4.093717 4.232580 6.680619 2.168584 5.947691 6.063873 5.169009 5.214082 4.896931 3.281205 8.083577 4.516995 6.817833 1.105108 8.734353 8.179832 6.790140 6.165473 6.237357 5.972699 3.531829 8.768619 5.409010 6.610894 0.000000 4.155811 2.807562 2.857625 4.684886 4.080398 4.228502 6.664426 2.168655 5.931246 6.048387 5.158432 5.207134 4.897473 3.287045 8.067487 4.521561 6.801878 1.104946 8.718205 8.163885 6.775559 6.154266 6.231610 5.973295 3.541256 8.752862 5.415636 6.595659 1.761871 0.000000 5.636009 3.940761 3.482150 6.093172 5.295589 4.675836 8.167406 2.169892 7.438459 7.481554 6.188403 5.926277 4.906300 2.660162 9.584168 4.090674 8.285799 1.103991 10.247627 9.668413 8.147056 7.255774 6.852895 5.984626 2.404722 10.249807 4.755208 8.014718 1.797039 1.797386 0.000000 5.706750 8.161249 9.493000 5.818280 7.240961 10.018015 3.439999 10.528536 3.909208 4.746669 7.825998 9.216222 11.444451 11.851759 2.172196 12.274577 3.450397 10.329557 1.095561 2.182095 5.066975 7.321317 9.818818 11.953194 12.678776 2.512991 13.358595 4.354343 9.824344 9.808269 11.342751 0.000000 5.048752 7.935987 9.320362 5.934459 7.384799 10.172057 3.929366 10.070332 3.420224 5.364510 8.359498 9.696449 11.585047 11.463385 3.446264 12.161083 2.171720 9.520556 2.184718 1.095750 6.107075 8.169816 10.506276 12.286336 12.126580 4.354512 13.255473 2.507250 8.944813 8.929249 10.409366 2.503684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H13NS</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="-1.497313"
                                 y3="1.249139"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.314868"
                                 y3="0.345556"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.687649"
                                 y3="0.166114"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.937143"
                                 y3="-0.484001"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.505349"
                                 y3="-0.740834"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.287344"
                                 y3="-1.152536"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.300842"
                                 y3="-0.754243"
                                 z3="-0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.528236"
                                 y3="1.342431"
                                 z3="-0.000437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.213342"
                                 y3="0.679182"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.996398"
                                 y3="-1.38166"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.02402"
                                 y3="-2.088053"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.400707"
                                 y3="-2.281652"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.711656"
                                 y3="-1.285711"
                                 z3="0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.917948"
                                 y3="1.160647"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.584525"
                                 y3="-1.368645"
                                 z3="-0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.512655"
                                 y3="-0.142339"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.369685"
                                 y3="1.488502"
                                 z3="0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.897125"
                                 y3="2.715978"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.737893"
                                 y3="-0.563422"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.631703"
                                 y3="0.857238"
                                 z3="0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.871618"
                                 y3="-2.46757"
                                 z3="-0.000606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.337633"
                                 y3="-2.939291"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.824177"
                                 y3="-3.293042"
                                 z3="0.000483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.156722"
                                 y3="-2.288135"
                                 z3="0.000797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.571733"
                                 y3="2.04102"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.665752"
                                 y3="-2.461686"
                                 z3="-0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.604852"
                                 y3="-0.230612"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.29472"
                                 y3="2.581371"
                                 z3="0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.250991"
                                 y3="2.854542"
                                 z3="0.885521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.236917"
                                 y3="2.848568"
                                 z3="-0.876283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.666256"
                                 y3="3.507913"
                                 z3="-0.008615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.729902"
                                 y3="-1.028365"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.54131"
                                 y3="1.468207"
                                 z3="0.000538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2642999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9775149 0.1483439 0.1289008</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= 11325 NPrTT= 57749 LenC2= 9630 LenP2D= 30803.</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= 234 RedAO= T EigKep= 5.23D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 33 MxSgA2= 33.</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">-1145.12963597765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.18624954974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056613572089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.37527280324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189023253501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.39075270882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015479905578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45239753295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061644824129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45626757416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003870041211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45702447252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000756898364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45709272485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068252326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45710769718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014972336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731014720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202450013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45730987780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731040734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000529536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731056418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731058770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731058872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731058881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731058884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.45731058884</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">-1145.45731059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140516350006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.589456281231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.849360018987e+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=384676156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186076 IEndB=      186076 NGot=   939524096 MDV=   561336761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336761 LenY=   561281564</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=  27495 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523528 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=384500069.</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= 27495 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.64D+03 2.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.25D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.64D+00 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.93D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.36D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.87D-11 4.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.45D-15 4.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 498 with 102 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 257.97 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">465.766 7.439 223.719 0.004 0.018 84.438</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">912.884 57.063 520.383 0.003 0.042 130.046</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">PT2455.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 10:36:29 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.10894 -13.99956 -9.95965 -9.94376 -9.94289 -9.93688 -9.92800 -9.92661 -9.92251 -9.92201 -9.91943 -9.91632 -9.91422 -9.91399 -9.91282 -9.91191 -9.91113 -9.90955 -9.90854 -9.88317 -7.70996 -5.73211 -5.72751 -5.72082 -0.87373 -0.81383 -0.77948 -0.75504 -0.74269 -0.70254 -0.69798 -0.69252 -0.65709 -0.64833 -0.61978 -0.59496 -0.58012 -0.54710 -0.53172 -0.52652 -0.51639 -0.47605 -0.46073 -0.45927 -0.44819 -0.42089 -0.41538 -0.40305 -0.39222 -0.38488 -0.38245 -0.37990 -0.37640 -0.36391 -0.36138 -0.35041 -0.34712 -0.33627 -0.32226 -0.31645 -0.31565 -0.31305 -0.30717 -0.29490 -0.28594 -0.27245 -0.25529 -0.24168 -0.21315 -0.20964 -0.20125 -0.19253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09673 -0.07013 -0.03854 -0.03389 -0.01758 0.00114 0.00458 0.05103 0.05841 0.09152 0.09766 0.10258 0.10399 0.11385 0.11808 0.12591 0.12880 0.13040 0.13394 0.13992 0.14522 0.15121 0.16280 0.17779 0.17954 0.18512 0.20190 0.20882 0.21572 0.22112 0.22757 0.23140 0.24120 0.24749 0.24770 0.25888 0.26187 0.26267 0.26935 0.27319 0.28584 0.28784 0.29912 0.30540 0.31171 0.32187 0.32690 0.32944 0.33511 0.33840 0.34870 0.35125 0.35342 0.35946 0.36046 0.36446 0.36595 0.37694 0.37814 0.38019 0.38317 0.39325 0.39645 0.39982 0.40393 0.40561 0.41115 0.41325 0.42371 0.42803 0.43472 0.44628 0.45020 0.46507 0.46766 0.47684 0.49744 0.50101 0.50612 0.51075 0.52412 0.54212 0.54717 0.57537 0.58514 0.59034 0.60006 0.60423 0.61401 0.61586 0.62910 0.63494 0.65552 0.67801 0.68231 0.70037 0.71074 0.71833 0.72829 0.74934 0.75416 0.78776 0.81392 0.83733 0.86833 0.89661 0.90715 0.91820 0.93268 0.94211 0.95286 0.96394 0.96508 0.97324 0.99323 1.00131 1.02760 1.05657 1.06545 1.08269 1.09209 1.10102 1.13761 1.16215 1.16728 1.18141 1.19590 1.20898 1.21844 1.24330 1.25549 1.29667 1.33659 1.35590 1.43854 1.44810 1.47081 1.51385 5.10376 5.14955 5.28396 7.58981 22.27036 22.38102 22.45810 22.50398 22.53093 22.56487 22.56749 22.59704 22.62575 22.63833 22.67619 22.68414 22.69717 22.71369 22.74030 22.76608 22.78090 22.79223 31.57008 191.87521</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S N C C C 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="33">0.283535 -0.042434 -0.254715 -0.229126 0.229701 0.456093 0.601530 0.413968 -0.406215 -0.429665 -0.302681 -0.322565 -0.428759 -0.426407 -0.420804 -0.243672 -0.271701 -0.796256 -0.234793 -0.238578 0.247664 0.228462 0.243208 0.236408 0.237025 0.240350 0.228649 0.244191 0.246175 0.246617 0.208441 0.227259 0.229091</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.283535 -0.042434 -0.254715 -0.229126 0.229701 0.456093 0.601530 0.413968 -0.406215 -0.182001 -0.074219 -0.079357 -0.192351 -0.189382 -0.180453 -0.015023 -0.027511 -0.095022 -0.007534 -0.009487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.62213209e-01 -7.71057835e-01 9.79564173e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.65765896e+02 7.43932159e+00 2.23719209e+02 3.96583631e-03 1.79561487e-02 8.44375346e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0022 -0.0014 -0.0013 4.1844 7.6106 12.8834 35.6152 43.4702 66.5162</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">35.6045 43.4407 66.5161 100.1604 132.1666 164.2887 190.1178 197.0594 198.3606 229.7358 255.2224 313.1803 333.4996 395.3303 416.5275 436.3210 469.9054 478.3849 482.2902 494.9500 520.9119 541.7575 550.2246 554.3821 579.6387 614.6901 654.4746 686.0806 699.8670 703.3675 738.3408 759.3103 772.7752 802.9696 816.8236 847.9392 848.9431 851.6446 868.0146 880.8960 909.2770 948.0738 959.7447 975.4434 975.8237 983.6881 986.5814 1017.8719 1048.8762 1049.5517 1059.5368 1083.1687 1129.3781 1151.2469 1172.1953 1175.9683 1195.9695 1238.1061 1252.9816 1255.4059 1271.9312 1298.5055 1317.6514 1353.6659 1391.7007 1398.9241 1404.4778 1422.1192 1429.1442 1440.1838 1453.5677 1456.4947 1473.6409 1493.8805 1543.1832 1559.6819 1574.6359 1594.9526 1601.4454 1617.5327 2985.3393 3067.3948 3088.0754 3119.1279 3126.0614 3128.6441 3129.4098 3134.7781 3147.9920 3155.1215 3163.6372 3164.2353 3170.6628</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">6.0339 4.5096 5.5460 4.3275 1.0642 4.7655 4.5166 4.6181 3.9998 6.5395 4.1378 4.3112 4.3771 5.7770 3.7480 3.1044 4.8536 6.8211 4.3025 7.0316 5.8993 3.2678 6.2441 3.3714 3.4457 7.0197 6.3022 6.8767 3.0991 6.9762 2.4622 1.4618 1.3284 6.4004 3.7540 1.5236 1.4302 5.0343 4.7021 1.5903 1.3975 1.3990 4.1587 2.0974 1.3435 1.3279 1.3833 2.4227 4.2286 1.5685 3.0404 1.7488 1.5239 1.3049 1.0904 1.2158 1.3038 1.9275 2.1277 2.2457 2.2008 4.0942 2.5203 4.8287 4.9403 2.1903 1.6189 2.6435 2.4726 3.0323 1.0457 2.9475 1.3404 3.1298 6.5188 6.8880 6.4308 6.5181 6.6202 6.1380 1.0363 1.0962 1.1010 1.0864 1.0854 1.0910 1.0900 1.0892 1.0953 1.0989 1.0968 1.1003 1.0939</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0045 0.0050 0.0145 0.0256 0.0110 0.0758 0.0962 0.1057 0.0927 0.2034 0.1588 0.2491 0.2868 0.5320 0.3831 0.3482 0.6314 0.9197 0.5896 1.0149 0.9432 0.5651 1.1138 0.6105 0.6821 1.5627 1.5905 1.9071 0.8944 2.0335 0.7908 0.4966 0.4674 2.4314 1.4757 0.6455 0.6073 2.1513 2.0873 0.7271 0.6807 0.7409 2.2570 1.1758 0.7538 0.7571 0.7933 1.4789 2.7409 1.0180 2.0110 1.2089 1.1452 1.0190 0.8827 0.9906 1.0987 1.7408 1.9681 2.0853 2.0978 4.0673 2.5781 5.2132 5.6376 2.5255 1.8815 3.1500 2.9755 3.7056 1.3018 3.6841 1.7150 4.1152 9.1464 9.8723 9.3946 9.7694 10.0034 9.4620 5.4417 6.0769 6.1860 6.2272 6.2494 6.2920 6.2891 6.3060 6.3953 6.4450 6.4680 6.4906 6.4793</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.2579 0.3738 0.6020 1.3537 0.2353 6.6057 0.0063 1.5359 0.3892 0.8105 3.6718 2.1596 0.0107 1.8042 1.0073 7.7430 3.5191 2.6430 8.0600 2.6424 0.2873 0.5038 4.9157 0.3867 4.8916 2.1674 4.4392 1.8028 0.0251 0.4400 29.7296 49.6182 31.5002 2.3737 11.7405 8.6650 73.0805 5.1508 2.1338 24.8783 2.6288 5.3319 10.5843 0.2709 0.0016 0.0783 1.3443 5.5753 1.5751 8.6721 5.6773 13.8755 4.3526 6.4012 5.5854 7.3621 42.0304 2.2323 1.6443 2.9109 0.4161 22.9595 1.7571 13.0799 10.6601 23.5033 12.8122 7.6508 23.5805 6.5393 13.6667 7.2119 7.4094 34.2395 72.2812 44.9163 2.0865 59.8987 3.0336 5.8822 23.1592 12.2911 28.5100 2.7735 0.8932 7.2906 25.4922 1.9918 24.2880 51.0764 11.9413 41.7832 11.4655</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 7 6 6 6 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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                  <atom elementType="H"
                        id="a28"
                        x3="-4.349328"
                        y3="-2.73162"
                        z3="0.062659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.194934"
                        y3="-2.965016"
                        z3="-0.844031"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.186633"
                        y3="-2.96104"
                        z3="0.917816"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.616986"
                        y3="-3.610956"
                        z3="0.04472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.80584"
                        y3="0.863611"
                        z3="0.075431"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.602462"
                        y3="-1.631796"
                        z3="0.071412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2642999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13NS/c1-12-5-4-7-13-9-10-15(19-18(12)13)17-11-14-6-2-3-8-16(14)20-17/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,16,14,15,13,17,12,11,10,8,6,7,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;;s3;s1s7;s4s7;s5;s6s11;s6;s8;s7;s13s14;s9;s8;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
