<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.46081"
                        y3="1.44407"
                        z3="-0.57203"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.93647"
                        y3="2.2639"
                        z3="-0.84898"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.81045"
                        y3="-0.78722"
                        z3="0.06711"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.4221"
                        y3="0.34811"
                        z3="-0.19004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.26495"
                        y3="-1.04963"
                        z3="0.19035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2634"
                        y3="1.13137"
                        z3="-0.42924"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.95268"
                        y3="-1.57775"
                        z3="0.30795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97627"
                        y3="0.46972"
                        z3="-0.2745"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.69752"
                        y3="0.95257"
                        z3="-0.32932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.39739"
                        y3="2.4913"
                        z3="-0.79972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.3621"
                        y3="-1.90915"
                        z3="0.44918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75161"
                        y3="-2.93555"
                        z3="0.67647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.80951"
                        y3="2.28212"
                        z3="-0.69194"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65331"
                        y3="3.05749"
                        z3="-0.92893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.15607"
                        y3="-3.2284"
                        z3="0.80701"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84361"
                        y3="-3.74414"
                        z3="0.92121"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.81714"
                        y3="0.27434"
                        z3="-0.27922"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.05067"
                        y3="1.09697"
                        z3="-0.53097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.38143"
                        y3="0.44044"
                        z3="-0.37857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.52595"
                        y3="-0.90566"
                        z3="-0.01218"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.5250"
                        y3="1.22203"
                        z3="-0.61694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.80122"
                        y3="-1.46227"
                        z3="0.11394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.79843"
                        y3="0.6630"
                        z3="-0.4901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.93674"
                        y3="-0.67973"
                        z3="-0.12452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.59197"
                        y3="0.35622"
                        z3="-0.14694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.51092"
                        y3="3.10261"
                        z3="-0.98602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.37622"
                        y3="-1.51626"
                        z3="0.36249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73204"
                        y3="-3.31217"
                        z3="0.75858"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.79158"
                        y3="2.74332"
                        z3="-0.79803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75945"
                        y3="4.10339"
                        z3="-1.21382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.00261"
                        y3="-3.88403"
                        z3="1.00464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.77198"
                        y3="-0.1366"
                        z3="0.75071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.73629"
                        y3="-0.6043"
                        z3="-0.95234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7051"
                        y3="-4.78714"
                        z3="1.20461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.65131"
                        y3="-1.52829"
                        z3="0.17696"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.40284"
                        y3="2.27191"
                        z3="-0.90253"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.91135"
                        y3="-2.50768"
                        z3="0.39853"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.68135"
                        y3="1.2731"
                        z3="-0.67596"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.92987"
                        y3="-1.11784"
                        z3="-0.02502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C21H15NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2957999999998</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/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31099.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=000264067.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 17 18 7 8 5 6 9 7 11 8 10 12 13 25 14 26 15 27 16 28 14 29 30 16 31 34 18 32 33 19 20 21 22 35 23 36 24 37 24 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7616 1.8148 1.2149 1.4098 1.3131 1.4571 1.4189 1.4183 1.4194 1.4176 1.4555 1.4158 1.4212 1.3827 1.0904 1.3837 1.0928 1.3824 1.091 1.3806 1.09 1.4121 1.0902 1.0892 1.4148 1.0888 1.0897 1.5039 1.1098 1.1098 1.4917 1.4025 1.4055 1.3971 1.0901 1.3965 1.0949 1.3995 1.089 1.3985 1.0892 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 7 5 5 6 4 4 7 4 4 8 3 3 5 1 1 3 4 4 13 6 6 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 18 18 32 2 2 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">17 8 6 9 9 7 11 11 8 10 10 5 12 12 3 6 6 13 25 25 14 26 26 15 27 27 16 28 28 14 29 29 13 30 30 16 31 31 15 34 34 18 32 33 32 33 33 17 19 19 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">103.0579 118.613 119.0432 122.1048 118.852 118.5715 123.0816 118.3468 116.9553 119.8049 123.2397 121.7518 117.735 120.5132 118.0601 116.8747 125.0651 120.5585 119.2206 120.2209 120.2222 120.3412 119.4366 120.7013 119.1145 120.1842 119.5774 118.8135 121.609 120.3764 120.3511 119.2724 120.1859 120.3846 119.4296 120.4682 120.3817 119.15 120.393 120.4079 119.1991 103.4989 110.9762 110.9765 113.0334 113.035 105.4715 119.4806 122.2331 118.2863 122.7535 117.631 119.6155 119.9994 120.7173 119.2833 120.2598 119.1238 120.6164 120.1622 119.889 119.9488 119.8862 119.9643 120.1495 120.077 119.9308 119.9922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">17 17 8 8 8 8 8 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 4 4 25 25 6 6 26 26 5 5 27 27 7 7 28 28 9 9 29 29 11 11 31 31 1 1 32 32 33 33 2 2 17 17 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">8 8 17 17 17 7 7 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">3 6 18 32 33 5 12 1 6 7 11 7 11 8 10 8 10 13 25 13 25 3 12 3 12 15 27 15 27 1 3 1 3 14 26 14 26 16 28 16 28 14 29 14 29 13 30 13 30 16 31 16 31 15 34 15 34 10 30 10 30 12 34 12 34 2 19 2 19 2 19 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-0.0008 179.9991 179.9953 -58.4725 58.4611 -0.0008 179.9983 -179.9976 0.0026 0.0014 -179.9988 -179.9979 0.0019 0.0001 -179.9991 179.9995 0.0003 -179.9998 -0.0004 0.0008 -179.9997 -0.0012 179.9998 179.9991 0.0 -179.9998 0.0 0.0 179.9998 179.9979 -0.0022 -0.0029 179.997 -0.0013 179.999 179.9995 -0.0002 -179.999 0.0006 0.0001 179.9997 -0.0008 179.9997 179.9997 0.0003 0.0014 -179.9984 -179.999 0.0012 0.0 179.9998 -179.9998 -0.0001 -0.0001 179.9997 -179.9998 0.0001 -0.0003 179.9995 179.9992 -0.0011 0.0001 -179.9998 -179.9997 0.0005 0.0021 -179.9994 -120.1373 59.8612 120.1428 -59.8587 -179.991 0.0081 0.0106 -179.9903 179.9993 -0.0012 0.0003 179.9998 -179.9999 -0.0006 -0.0007 179.9985 0.0 179.9998 -179.9995 0.0003 0.0009 -179.9991 -179.9983 0.0017 0.0002 179.9995 -179.9996 -0.0002 -0.0007 -180.0 179.9993 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15931 NPrTT= 81551 LenC2= 12883 LenP2D= 39923.</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= 278 RedAO= T EigKep= 3.77D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 6 out of a maximum of 219</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="111">0.00230 0.00712 0.00875 0.00881 0.01555 0.01569 0.01665 0.01680 0.01688 0.01735 0.01764 0.01800 0.01991 0.02002 0.02005 0.02016 0.02032 0.02073 0.02086 0.02087 0.02088 0.02101 0.02103 0.02108 0.02111 0.02113 0.02115 0.02123 0.02133 0.02145 0.02160 0.02208 0.02218 0.03534 0.06065 0.06772 0.10480 0.14064 0.15251 0.15930 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16011 0.18349 0.21885 0.22000 0.22002 0.22014 0.22558 0.22586 0.23396 0.23519 0.24341 0.24505 0.24604 0.24997 0.25000 0.25000 0.25000 0.25396 0.26399 0.27012 0.32470 0.32631 0.32832 0.33532 0.34247 0.34487 0.34686 0.34758 0.34777 0.34799 0.34811 0.34815 0.34858 0.34905 0.34909 0.34929 0.34956 0.35446 0.36934 0.38017 0.38529 0.39312 0.40174 0.40548 0.41497 0.41793 0.42172 0.42381 0.42994 0.43494 0.43825 0.45241 0.45619 0.45960 0.46416 0.46970 0.47131 0.48161 0.48390 0.61412 0.90717</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58685569D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00215023 0.00000323 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000222 0.00000212 0.00000212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">3.47551 3.55096 2.39098 2.64907 2.50690 2.76762 2.72335 2.69700 2.72080 2.69381 2.76369 2.69499 2.69290 2.64828 2.06774 2.64685 2.06974 2.65145 2.06889 2.64789 2.06813 2.68897 2.07016 2.06915 2.69091 2.07000 2.06997 2.88138 2.08498 2.08498 2.84013 2.68643 2.68703 2.66633 2.06967 2.66114 2.06945 2.67315 2.06995 2.67643 2.06993 2.07064 1.70698 2.08011 2.07183 2.14814 2.06322 2.05652 2.16282 2.06385 2.05387 2.09171 2.13760 2.13899 2.04920 2.09500 2.07406 2.04407 2.16505 2.11472 2.09172 2.07675 2.10653 2.08682 2.08984 2.11365 2.09613 2.07341 2.10367 2.05336 2.12616 2.10028 2.09172 2.09119 2.08992 2.09740 2.09586 2.09950 2.09140 2.09229 2.09071 2.09836 2.09411 1.92223 1.88899 1.88957 1.94815 1.94921 1.86316 2.12112 2.11556 2.04651 2.14101 2.06065 2.08152 2.09825 2.10421 2.08072 2.10192 2.05998 2.12129 2.09654 2.09291 2.09373 2.09427 2.09445 2.09446 2.09387 2.09388 2.09543 -0.00577 3.13320 -3.13025 -0.99617 1.01719 -0.00008 -3.14116 3.13849 -0.00030 0.00019 3.14117 -3.14076 0.00021 -0.00053 -3.14127 3.14046 -0.00029 3.14126 -0.00011 0.00030 -3.14106 0.00013 3.14120 -3.14088 0.00019 -3.14089 0.00042 0.00009 3.14139 -3.13822 0.00061 0.00250 3.14133 0.00007 3.14134 -3.14063 0.00064 3.14077 -0.00076 -0.00033 3.14133 -0.00009 -3.14152 3.14127 -0.00015 0.00014 3.14153 -3.14113 0.00026 -0.00023 3.14144 -3.14153 0.00014 0.00019 -3.14143 -3.14147 0.00009 -0.00013 -3.14152 3.14129 -0.00010 0.00009 -3.14148 -3.14158 0.00004 -0.00616 3.13513 -2.10491 1.03638 2.09400 -1.04789 -3.13508 0.00744 0.00681 -3.13385 -3.14030 0.00142 0.00035 -3.14112 3.13982 -0.00157 -0.00087 3.14093 0.00035 3.14159 -3.14137 -0.00013 0.00070 -3.14091 -3.14111 0.00046 -0.00052 3.14099 3.14142 -0.00024 0.00000 -3.14152 -3.14157 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="209">-0.00008 0.00008 -0.00038 0.00025 0.00003 0.00008 0.00002 0.00009 -0.00010 0.00014 0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00006 0.00000 0.00001 0.00006 0.00000 0.00002 0.00022 0.00001 0.00003 0.00003 0.00009 0.00000 0.00006 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00001 0.00049 0.00007 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00007 0.00002 0.00005 0.00029 -0.00022 -0.00007 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00010 -0.00005 -0.00005 0.00005 0.00001 -0.00008 -0.00006 0.00009 -0.00004 -0.00012 0.00015 -0.00003 0.00006 -0.00006 0.00000 -0.00002 0.00004 -0.00002 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00008 -0.00006 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="209">-0.00018 0.00055 -0.00042 0.00055 -0.00024 0.00023 -0.00002 0.00011 -0.00022 0.00020 -0.00015 -0.00014 -0.00017 -0.00010 -0.00007 -0.00007 -0.00001 -0.00017 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 -0.00004 -0.00001 -0.00006 -0.00001 0.00051 0.00007 0.00014 -0.00031 0.00004 -0.00008 0.00004 -0.00006 -0.00002 -0.00006 -0.00015 -0.00004 0.00003 -0.00006 -0.00002 0.00104 0.00020 0.00009 -0.00019 0.00010 0.00018 -0.00016 -0.00002 -0.00019 0.00002 0.00017 -0.00044 0.00028 0.00016 0.00049 -0.00064 0.00015 -0.00016 -0.00005 0.00020 -0.00011 0.00004 0.00006 -0.00003 -0.00021 0.00024 -0.00021 0.00038 -0.00017 0.00001 0.00009 -0.00010 0.00014 0.00002 -0.00016 -0.00012 0.00015 -0.00003 0.00023 -0.00008 -0.00015 0.00025 -0.00029 -0.00042 0.00091 0.00060 -0.00115 -0.00042 0.00009 0.00032 -0.00072 0.00081 -0.00008 0.00028 -0.00041 0.00013 -0.00013 0.00017 -0.00004 -0.00029 0.00028 0.00001 0.00013 -0.00003 -0.00010 0.00009 -0.00005 -0.00005 0.00020 0.00157 0.00112 0.00222 0.00050 0.00023 0.00013 0.00097 -0.00049 -0.00008 0.00005 -0.00018 -0.00005 -0.00014 -0.00023 -0.00004 -0.00014 0.00018 0.00008 0.00008 -0.00002 0.00005 0.00015 -0.00008 0.00003 -0.00012 -0.00007 0.00001 0.00007 -0.00100 0.00045 -0.00090 0.00054 0.00012 0.00004 0.00003 -0.00006 0.00005 0.00004 -0.00005 -0.00006 -0.00001 -0.00003 0.00009 0.00007 -0.00005 -0.00008 0.00003 0.00001 -0.00003 0.00003 -0.00008 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00003 0.00002 0.00005 0.00001 0.00005 -0.00006 -0.00001 -0.00053 -0.00073 -0.00093 -0.00113 -0.00050 -0.00070 0.00005 0.00004 0.00026 0.00024 -0.00006 -0.00004 -0.00005 -0.00002 0.00003 0.00006 0.00002 0.00005 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="209">-0.00094 -0.00011 -0.00062 0.00057 0.00004 0.00023 -0.00005 0.00023 -0.00031 0.00035 0.00013 -0.00004 -0.00011 -0.00005 -0.00005 0.00000 0.00001 -0.00014 -0.00002 0.00000 -0.00003 0.00013 0.00000 0.00001 0.00016 -0.00002 0.00004 0.00082 0.00010 0.00016 0.00021 0.00018 -0.00005 0.00012 -0.00003 0.00009 -0.00005 -0.00003 0.00000 0.00010 -0.00001 0.00002 0.00143 0.00022 0.00008 -0.00023 0.00016 0.00012 -0.00015 0.00002 0.00000 0.00001 -0.00001 -0.00026 0.00006 0.00020 0.00085 -0.00069 -0.00016 -0.00019 -0.00008 0.00026 -0.00012 0.00006 0.00006 -0.00009 -0.00023 0.00032 -0.00024 0.00037 -0.00012 -0.00001 0.00019 -0.00018 0.00015 0.00006 -0.00021 -0.00011 0.00027 -0.00015 0.00022 0.00002 -0.00024 0.00072 0.00001 -0.00009 0.00036 0.00013 -0.00119 -0.00023 0.00045 -0.00023 -0.00039 0.00053 -0.00014 0.00030 -0.00030 0.00000 -0.00007 0.00027 -0.00020 -0.00027 0.00025 0.00001 0.00013 -0.00007 -0.00006 0.00005 -0.00003 -0.00003 0.00029 0.00184 0.00119 0.00208 0.00064 0.00028 0.00015 0.00108 -0.00058 -0.00010 0.00006 -0.00022 -0.00006 -0.00016 -0.00027 -0.00005 -0.00016 0.00022 0.00010 0.00010 -0.00002 0.00006 0.00019 -0.00009 0.00004 -0.00015 -0.00009 0.00001 0.00007 -0.00110 0.00053 -0.00099 0.00064 0.00013 0.00003 0.00002 -0.00008 0.00006 0.00005 -0.00006 -0.00007 -0.00002 -0.00004 0.00010 0.00008 -0.00005 -0.00010 0.00005 0.00001 -0.00003 0.00004 -0.00010 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00004 0.00002 0.00006 0.00001 0.00006 -0.00007 -0.00001 0.00008 -0.00096 -0.00065 -0.00169 0.00053 -0.00051 -0.00055 -0.00051 0.00049 0.00053 -0.00004 -0.00005 -0.00008 -0.00009 0.00000 0.00005 0.00004 0.00009 0.00007 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00002 -0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="209">3.47457 3.55085 2.39036 2.64964 2.50693 2.76785 2.72329 2.69723 2.72049 2.69416 2.76383 2.69495 2.69279 2.64823 2.06769 2.64684 2.06975 2.65132 2.06888 2.64789 2.06810 2.68910 2.07017 2.06917 2.69107 2.06998 2.07001 2.88219 2.08509 2.08514 2.84034 2.68661 2.68698 2.66645 2.06964 2.66123 2.06940 2.67311 2.06995 2.67654 2.06992 2.07067 1.70841 2.08033 2.07191 2.14790 2.06337 2.05664 2.16268 2.06387 2.05387 2.09172 2.13760 2.13873 2.04925 2.09520 2.07491 2.04338 2.16489 2.11453 2.09164 2.07701 2.10641 2.08688 2.08990 2.11355 2.09590 2.07373 2.10342 2.05373 2.12603 2.10027 2.09191 2.09101 2.09007 2.09746 2.09565 2.09939 2.09166 2.09214 2.09093 2.09838 2.09387 1.92295 1.88900 1.88948 1.94851 1.94933 1.86197 2.12089 2.11601 2.04628 2.14062 2.06118 2.08138 2.09855 2.10391 2.08073 2.10185 2.06025 2.12109 2.09627 2.09317 2.09375 2.09440 2.09438 2.09440 2.09392 2.09386 2.09541 -0.00548 3.13504 -3.12906 -0.99409 1.01783 0.00020 -3.14101 3.13956 -0.00088 0.00009 3.14123 -3.14098 0.00015 -0.00069 -3.14154 3.14041 -0.00045 3.14148 -0.00001 0.00040 -3.14108 0.00019 3.14139 -3.14097 0.00022 -3.14103 0.00033 0.00010 3.14146 -3.13932 0.00114 0.00151 -3.14121 0.00021 3.14137 -3.14061 0.00055 3.14083 -0.00071 -0.00039 3.14126 -0.00012 -3.14156 3.14137 -0.00007 0.00009 3.14143 -3.14107 0.00027 -0.00026 3.14148 3.14156 0.00012 0.00023 -3.14144 -3.14142 0.00009 -0.00013 -3.14148 3.14131 -0.00004 0.00010 -3.14142 3.14154 0.00002 -0.00609 3.13416 -2.10556 1.03469 2.09453 -1.04840 -3.13563 0.00694 0.00730 -3.13332 -3.14034 0.00137 0.00026 -3.14121 3.13982 -0.00151 -0.00083 3.14102 0.00042 3.14158 -3.14129 -0.00013 0.00071 -3.14091 -3.14115 0.00041 -0.00055 3.14096 3.14147 -0.00020 -0.00002 -3.14152 -3.14158 0.00010</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">0.000492 0.000065 0.008590 0.002149</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">-1.608458e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 17 18 7 8 5 6 9 7 11 8 10 12 13 25 14 26 15 27 16 28 14 29 30 16 31 34 18 32 33 19 20 21 22 35 23 36 24 37 24 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8392 1.8791 1.2653 1.4018 1.3266 1.4646 1.4411 1.4272 1.4398 1.4255 1.4625 1.4261 1.425 1.4014 1.0942 1.4007 1.0953 1.4031 1.0948 1.4012 1.0944 1.4229 1.0955 1.0949 1.424 1.0954 1.0954 1.5248 1.1033 1.1033 1.5029 1.4216 1.4219 1.411 1.0952 1.4082 1.0951 1.4146 1.0954 1.4163 1.0954 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 7 5 5 6 4 4 7 4 4 8 3 3 5 1 1 3 4 4 13 6 6 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 18 18 32 2 2 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">17 8 6 9 9 7 11 11 8 10 10 5 12 12 3 6 6 13 25 25 14 26 26 15 27 27 16 28 28 14 29 29 13 30 30 16 31 31 15 34 34 18 32 33 32 33 33 17 19 19 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">97.8029 119.1818 118.707 123.0793 118.2137 117.8296 123.9206 118.2498 117.6782 119.846 122.4757 122.5552 117.4103 120.0345 118.8351 117.1165 124.0482 121.1643 119.8465 118.9891 120.6952 119.5658 119.739 121.103 120.0993 118.7977 120.5311 117.6491 121.8197 120.3371 119.8467 119.8161 119.7436 120.1723 120.0841 120.2925 119.8281 119.8794 119.789 120.2273 119.9837 110.1357 108.2311 108.2645 111.621 111.6813 106.7512 121.531 121.2127 117.2563 122.671 118.0667 119.2622 120.2209 120.5625 119.2166 120.431 118.0282 121.5407 120.123 119.915 119.962 119.9929 120.0031 120.004 119.9699 119.9707 120.0594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">17 17 8 8 8 8 8 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 4 4 25 25 6 6 26 26 5 5 27 27 7 7 28 28 9 9 29 29 11 11 31 31 1 1 32 32 33 33 2 2 17 17 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">8 8 17 17 17 7 7 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">3 6 18 32 33 5 12 1 6 7 11 7 11 8 10 8 10 13 25 13 25 3 12 3 12 15 27 15 27 1 3 1 3 14 26 14 26 16 28 16 28 14 29 14 29 13 30 13 30 16 31 16 31 15 34 15 34 10 30 10 30 12 34 12 34 2 19 2 19 2 19 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-0.3309 179.5194 -179.3499 -57.0763 58.2806 -0.0047 -179.9754 179.822 -0.0172 0.0108 179.9755 -179.9524 0.0123 -0.0302 -179.9817 179.9349 -0.0166 179.9807 -0.0061 0.0173 -179.9695 0.0075 179.9774 -179.9592 0.0107 -179.9595 0.0238 0.0051 179.9884 -179.8067 0.035 0.1434 -180.0149 0.0042 179.9855 -179.9449 0.0364 179.9527 -0.0434 -0.0188 179.9851 -0.0054 -179.9957 179.9816 -0.0088 0.0081 179.9964 -179.9732 0.0151 -0.013 179.9914 180.0035 0.0079 0.0109 -179.9906 -179.9932 0.0053 -0.0076 -179.9959 179.9828 -0.0056 0.0049 -179.9935 180.0005 0.0021 -0.3531 179.6295 -120.6022 59.3804 119.9776 -60.0398 -179.6271 0.4264 0.3902 -179.5563 -179.9259 0.0813 0.0199 -179.9728 179.8982 -0.0897 -0.0501 179.9619 0.0199 179.9997 -179.9873 -0.0075 0.0403 -179.961 -179.9722 0.0264 -0.03 179.9658 179.9902 -0.014 -0.0001 -179.9958 -179.9987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.460814"
                                 y3="1.444074"
                                 z3="-0.572029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.936467"
                                 y3="2.263901"
                                 z3="-0.848984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.81045"
                                 y3="-0.787223"
                                 z3="0.067107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.422103"
                                 y3="0.348114"
                                 z3="-0.190043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.264948"
                                 y3="-1.049625"
                                 z3="0.190353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263404"
                                 y3="1.131371"
                                 z3="-0.429242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.952676"
                                 y3="-1.577748"
                                 z3="0.307951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.976274"
                                 y3="0.469722"
                                 z3="-0.274501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.697518"
                                 y3="0.952567"
                                 z3="-0.329317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.397388"
                                 y3="2.4913"
                                 z3="-0.799723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.362099"
                                 y3="-1.909151"
                                 z3="0.449177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.751614"
                                 y3="-2.935554"
                                 z3="0.676474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.809507"
                                 y3="2.282123"
                                 z3="-0.691944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.653309"
                                 y3="3.05749"
                                 z3="-0.928925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.156066"
                                 y3="-3.228397"
                                 z3="0.807011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.843607"
                                 y3="-3.744142"
                                 z3="0.921206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.817139"
                                 y3="0.27434"
                                 z3="-0.27922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.050674"
                                 y3="1.096974"
                                 z3="-0.530966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.381431"
                                 y3="0.440441"
                                 z3="-0.378567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.525952"
                                 y3="-0.905663"
                                 z3="-0.012179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.524999"
                                 y3="1.222026"
                                 z3="-0.616937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.801219"
                                 y3="-1.462268"
                                 z3="0.113941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.798429"
                                 y3="0.662999"
                                 z3="-0.490104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.936739"
                                 y3="-0.679729"
                                 z3="-0.124517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.591973"
                                 y3="0.356217"
                                 z3="-0.146937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.510921"
                                 y3="3.102613"
                                 z3="-0.986022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.376215"
                                 y3="-1.516264"
                                 z3="0.362486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.732037"
                                 y3="-3.312168"
                                 z3="0.758583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.791583"
                                 y3="2.743324"
                                 z3="-0.798029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.759453"
                                 y3="4.103391"
                                 z3="-1.213819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.002611"
                                 y3="-3.884028"
                                 z3="1.004643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.77198"
                                 y3="-0.1366"
                                 z3="0.750712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.736288"
                                 y3="-0.604295"
                                 z3="-0.952343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.705099"
                                 y3="-4.787142"
                                 z3="1.204615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.651312"
                                 y3="-1.528285"
                                 z3="0.176955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.40284"
                                 y3="2.271912"
                                 z3="-0.902528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.91135"
                                 y3="-2.507682"
                                 z3="0.398534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.681352"
                                 y3="1.273103"
                                 z3="-0.675956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.929872"
                                 y3="-1.11784"
                                 z3="-0.025016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2957999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4308516 0.1057242 0.0849377</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9897 -136.8785 -152.4263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4031 1.7923 -3.8922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.1084 -5.7803 -21.3281 -10.4031 1.7923 -3.8922</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.5554 -50.9599 80.5078 -44.6756 -20.6210 21.6393 -9.2753 -6.0349 35.4504 12.8161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10442.2076 -2827.6736 -458.5812 -329.7049 149.7901 -322.0571 295.5849 218.4216 443.4984 -2374.5160 -2405.9355 -607.7379 -0.7792 87.4869 -85.7240</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"
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                                 x3="0.399068"
                                 y3="1.811755"
                                 z3="-0.701796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.222895"
                                 y3="2.496146"
                                 z3="-0.937571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.740106"
                                 y3="-0.58084"
                                 z3="-0.013648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.460942"
                                 y3="0.347685"
                                 z3="-0.186307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.18113"
                                 y3="-1.040485"
                                 z3="0.187368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.353044"
                                 y3="1.226963"
                                 z3="-0.462526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.80347"
                                 y3="-1.452718"
                                 z3="0.258763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.003394"
                                 y3="0.674764"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.783046"
                                 y3="0.875083"
                                 z3="-0.29008">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.597633"
                                 y3="2.583546"
                                 z3="-0.828175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.189713"
                                 y3="-2.003196"
                                 z3="0.484032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.477609"
                                 y3="-2.792599"
                                 z3="0.618238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.004686"
                                 y3="2.211021"
                                 z3="-0.650772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.906277"
                                 y3="3.073836"
                                 z3="-0.922443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.854277"
                                 y3="-3.319097"
                                 z3="0.836944">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 z3="-0.39455">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.143987"
                                 y3="1.279163"
                                 z3="-0.600537">
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                                 x3="4.378203"
                                 y3="0.448725"
                                 z3="-0.386333">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="4.325603"
                                 y3="-0.922537"
                                 z3="-0.015098">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.643507"
                                 y3="1.072536"
                                 z3="-0.56441">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.51766"
                                 y3="-1.653288"
                                 z3="0.174136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.832119"
                                 y3="0.341658"
                                 z3="-0.374455">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="6.771966"
                                 y3="-1.024132"
                                 z3="-0.004422">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-5.643794"
                                 y3="0.231166"
                                 z3="-0.085735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.752214"
                                 y3="3.24785"
                                 z3="-1.036872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.246948"
                                 y3="-1.722372"
                                 z3="0.439245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.418172"
                                 y3="-3.063809"
                                 z3="0.660251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.028692"
                                 y3="2.593319"
                                 z3="-0.723868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.084217"
                                 y3="4.116937"
                                 z3="-1.203849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.646313"
                                 y3="-4.041885"
                                 z3="1.060891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.69363"
                                 y3="0.201558"
                                 z3="0.631206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.666583"
                                 y3="-0.261839"
                                 z3="-1.077854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2331"
                                 y3="-4.747364"
                                 z3="1.181023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.362594"
                                 y3="-1.424387"
                                 z3="0.127293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.660445"
                                 y3="2.129341"
                                 z3="-0.851004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.471287"
                                 y3="-2.709638"
                                 z3="0.460163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.803077"
                                 y3="0.829392"
                                 z3="-0.51289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.696148"
                                 y3="-1.593849"
                                 z3="0.143734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2957999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.915130 0.000000 2.737841 5.101652 0.000000 4.160397 7.060734 2.880090 0.000000 4.663014 7.401675 2.492044 1.464563 0.000000 2.823712 5.738257 2.463983 1.441133 2.499882 0.000000 4.053471 6.503006 1.401828 2.487319 1.439785 2.828954 0.000000 1.839162 4.639257 1.326592 2.484700 2.823958 1.462483 2.353388 0.000000 5.282156 8.194033 4.305983 1.427192 2.542340 2.461395 3.820702 3.785451 0.000000 3.097070 5.822211 3.758616 2.481203 3.808595 1.426128 4.254827 2.532288 2.825672 0.000000 6.084155 8.787024 3.764382 2.550902 1.425504 3.834482 2.459254 4.245211 3.039043 5.029394 0.000000 5.144364 7.244730 2.415589 3.800301 2.481439 4.253389 1.425022 3.631450 5.020244 5.678864 2.827839 0.000000 5.418724 8.237514 5.136833 2.463918 3.821011 2.834610 4.949548 4.296524 1.401411 2.442161 4.439773 6.251949 0.000000 4.491940 7.152555 4.920081 2.858692 4.322633 2.456623 5.129009 3.809005 2.450126 1.400650 5.275866 6.533543 1.422939 0.000000 6.839905 9.330183 4.233157 3.827146 2.463158 4.960744 2.832573 5.048792 4.441164 6.260428 1.403089 2.444091 5.841142 6.630817 0.000000 6.442865 8.639929 3.708074 4.320997 2.857759 5.133098 2.454134 4.805085 5.271910 6.537163 2.451926 1.401201 6.626464 7.175423 1.423969 0.000000 1.879086 2.437941 2.822177 5.268093 5.272197 4.198749 4.193223 2.802121 6.587096 4.843470 6.585108 4.819019 6.996068 6.241461 6.983739 6.218275 0.000000 2.797943 1.265254 4.346289 6.683137 6.782969 5.499011 5.716546 4.198595 7.943394 5.892319 8.107609 6.278839 8.201935 7.282217 8.496237 7.679773 1.524760 0.000000 4.217925 2.414650 5.234118 7.842348 7.725957 6.776515 6.499594 5.386457 9.171671 7.308555 8.954253 6.768005 9.550614 8.706965 9.136007 8.136157 2.585088 1.502931 0.000000 4.833796 3.708682 5.077220 7.891328 7.510389 7.030282 6.158054 5.573383 9.288409 7.802878 8.598114 6.129888 9.862939 9.195549 8.566207 7.423434 2.972884 2.566406 1.421598 0.000000 5.298062 2.832892 6.617213 9.141081 9.105177 7.998691 7.906452 6.662203 10.432031 8.382667 10.356234 8.188298 10.709231 9.763799 10.557374 9.552854 3.879575 2.508307 1.421916 2.453351 0.000000 6.242897 4.870282 6.351775 9.205928 8.720359 8.405306 7.324366 6.944064 10.616624 9.209417 9.718619 7.101342 11.239801 10.599942 9.541878 8.301243 4.383781 3.851456 2.455798 1.410959 2.826908 0.000000 6.607003 4.240922 7.636739 10.294783 10.123790 9.228150 8.842745 7.842625 11.627714 9.703203 11.301156 8.936476 11.986694 11.094063 11.360795 10.247512 5.041262 3.812132 2.456279 2.830185 1.408213 2.451237 0.000000 7.010165 5.085178 7.525145 10.326053 9.954957 9.409734 8.590171 7.966353 11.713536 10.073891 11.016150 8.459945 12.230025 11.474362 10.903751 9.688025 5.245959 4.338520 2.836417 2.448495 2.446022 1.414568 1.416307 0.000000 6.276462 9.190970 4.970987 2.188272 2.785030 3.458702 4.207403 4.669111 1.094200 3.919695 2.726052 5.195751 2.155818 3.435086 4.081430 5.151173 7.456301 8.865011 10.028865 10.036180 11.328734 11.322401 12.479743 12.479322 0.000000 2.608191 5.032557 4.090259 3.471911 4.682989 2.185144 4.876130 2.766145 3.920926 1.095257 5.985652 6.269117 3.435500 2.164108 7.145253 7.269629 4.477879 5.295177 6.770548 7.441506 7.723464 8.850919 9.087108 9.590486 5.014922 0.000000 6.757923 9.561891 4.671170 2.804687 2.189980 4.229237 3.458732 4.937501 2.737498 5.212116 1.094812 3.922414 4.088816 5.162868 2.155742 3.436190 7.462158 8.972076 9.901453 9.616647 11.288084 10.768093 12.281131 12.047351 2.061408 6.252615 0.000000 5.127785 6.835460 2.592859 4.649022 3.457079 4.838913 2.162373 3.916961 5.955681 6.233625 3.921795 1.094407 7.111872 7.234811 3.450103 2.185897 4.404998 5.756733 6.036427 5.248290 7.439967 6.120456 8.076791 7.503343 6.222578 6.670602 5.016510 0.000000 6.475138 9.254565 6.208771 3.453285 4.705687 3.930091 5.931988 5.391966 2.166134 3.432658 5.095961 7.177863 1.095483 2.185171 6.490060 7.417756 8.083868 9.267159 10.630930 10.957875 11.771934 12.335247 13.061107 13.321426 2.476919 4.337585 4.537527 8.086830 0.000000 5.066139 7.489442 5.888018 3.953621 5.417569 3.449416 6.193714 4.697544 3.439905 2.168491 6.349496 7.606319 2.187618 1.094948 7.714422 8.269770 6.903186 7.788702 9.259410 9.875956 10.213025 11.286735 11.580459 12.071699 4.333783 2.494280 6.176507 8.275135 2.516500 0.000000 7.926413 10.424209 5.328407 4.714757 3.452275 5.944799 3.927970 6.124690 5.101019 7.187628 2.167372 3.434726 6.492846 7.423931 1.095398 2.186711 8.070560 9.579283 10.183415 9.559465 11.605142 10.478458 12.370532 11.858281 4.535271 8.118907 2.475347 4.358247 7.008728 8.485951 0.000000 2.458764 3.172515 2.636485 5.221044 5.050045 4.315470 3.886522 2.909144 6.576454 5.120410 6.284610 4.361411 7.109771 6.482497 6.573934 5.739334 1.103325 2.186769 2.881564 2.934038 4.217775 4.274643 5.237848 5.262683 7.372427 4.892466 7.204858 3.888853 8.197012 7.216726 7.641094 0.000000 2.459229 3.169901 2.650745 5.240028 5.070247 4.330423 3.904613 2.921290 6.596279 5.132455 6.306189 4.378061 7.127641 6.496742 6.594935 5.757853 1.103323 2.187519 2.887211 2.938768 4.226122 4.281869 5.248023 5.272407 7.393847 4.899773 7.227147 3.901057 8.215503 7.229195 7.662613 1.770975 0.000000 7.314052 9.312613 4.584342 5.416338 3.953108 6.197437 3.448164 5.767110 6.346518 7.609993 3.441597 2.169930 7.710790 8.270143 2.187820 1.095378 6.874720 8.270795 8.553670 7.686129 9.947799 8.406034 10.511700 9.816259 6.166302 8.311063 4.334062 2.529728 8.480611 9.364298 2.517088 6.341398 6.358458 0.000000 4.465702 4.064977 4.190893 7.056857 6.555251 6.328196 5.167814 4.867988 8.474268 7.245740 7.582851 5.053771 9.156034 8.612343 7.495116 6.333468 2.607415 2.808329 2.191762 1.095224 3.451904 2.167694 3.925337 3.435312 9.159764 7.024695 8.620343 4.155231 10.250009 9.377271 8.477352 2.383918 2.383348 6.592747 0.000000 5.273065 2.466514 7.000950 9.317501 9.449840 8.073488 8.353009 6.839027 10.533485 8.270591 10.765027 8.794088 10.667323 9.613498 11.093448 10.183366 4.181910 2.667977 2.164378 3.434312 1.095107 3.921681 2.189915 3.449140 11.488017 7.498875 11.639229 8.136479 11.699032 9.951557 12.164236 4.652840 4.660487 10.664251 4.343520 0.000000 6.893515 5.840301 6.583136 9.463079 8.816168 8.807289 7.385289 7.350789 10.888730 9.735762 9.686824 6.951189 11.627255 11.104003 9.353050 8.036547 5.014635 4.738348 3.447701 2.175360 3.922276 1.095370 3.443669 2.179113 11.510489 9.482180 10.763628 5.903491 12.718993 11.860806 10.222602 4.772317 4.778387 8.001846 2.491838 5.017036 0.000000 7.471284 4.892494 8.673176 11.279044 11.164212 10.164025 9.904000 8.809312 12.588179 10.552309 12.363026 10.026436 12.882807 11.929553 12.446924 11.341413 6.011590 4.681571 3.448287 3.925542 2.173825 3.443666 1.095358 2.181119 13.466948 9.870516 13.331212 9.171816 13.945386 12.352860 13.460812 6.247277 6.258317 11.605791 5.020682 2.528846 4.348426 0.000000 8.096940 6.156888 8.498314 11.329569 10.891432 10.455180 9.501362 9.004092 12.728476 11.151554 11.897775 9.263907 13.282298 12.551505 11.699117 10.432484 6.314727 5.434180 3.932154 3.440416 3.438664 2.179511 2.182029 1.095737 13.466157 10.682108 12.947107 8.262552 14.375546 13.160777 12.616275 6.284213 6.294615 10.469507 4.336897 4.358409 2.509007 2.512903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4026575 0.1073248 0.0847859</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= 256 257 257 257 257 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15931 NPrTT= 81551 LenC2= 12891 LenP2D= 39812.</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= 278 RedAO= T EigKep= 3.96D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39.</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">-1335.58154761444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.61938176085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037834146417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.85095033603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231568575178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.80653258236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044417753674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.93815697157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131624389215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94304594910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004888977526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94419872732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001152778221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94428665253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087925212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94431189505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025242513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94429058677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021308280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430044559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009858828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94429500716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005438437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430165401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006646857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430186132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430186483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430186493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94430186499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1335.94430186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331295360055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.956580662440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.374812408659e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253816 IEndB=      253816 NGot=   402653184 MDV=   402493571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493571 LenY=   402415846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.78813809e-02 -9.69487936e-01 2.64512253e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006597615 0.033487618 -0.009059408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003483570 0.072510715 -0.019976436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005556291 -0.023263733 0.006473697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005982360 -0.007091957 0.002054110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831657 0.002137464 -0.000443870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005005621 -0.001439849 0.000255857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016461657 0.003327524 -0.001283284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006625512 -0.000852452 0.000386723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002312357 -0.009792989 0.002729462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011135740 0.002764383 -0.000984469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004898762 0.011038315 -0.002909374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009523891 0.007668762 -0.002311892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008280735 0.008817267 -0.002221292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005760709 0.009510588 -0.002450458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004658874 -0.011416399 0.003239425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006139741 -0.012579393 0.003560369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199360 -0.023905821 0.006611670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015578169 -0.061275635 0.016494432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006664731 0.006080492 -0.001503150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006279087 -0.007533841 0.002194283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466362 0.011145391 -0.003091977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070454 -0.010113961 0.002736694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005713698 0.008214722 -0.002376643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010109660 -0.006143670 0.001451419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776210 0.000813799 -0.000139467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001782520 -0.000196989 -0.000007459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002780797 -0.001792855 0.000543682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003047592 0.000634063 -0.000246684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003611283 0.001070411 -0.000215649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215002 0.003945828 -0.001087509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003989724 -0.002214904 0.000700979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223226 0.002459058 -0.002777164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278582 0.003506271 0.001113194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983485 -0.003930112 0.001059018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002931385 -0.001907600 0.000611770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707064 -0.000076985 0.000050112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529673 -0.004129336 0.001121828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003456000 0.002245595 -0.000700136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003519351 -0.001719784 0.000397596</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072510715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011318401</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">-1335.95940446407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96062087097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001216406903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96057950789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041363082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96063426412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054756227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96063587771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001613595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96071634033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080462613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072398981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007649479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072199974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001990065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072423787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002238130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072430487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072430627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072430632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96072430637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1335.96072431</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">1.330100625981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.912047685599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.353186170543e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253816 IEndB=      253816 NGot=   402653184 MDV=   402493571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493571 LenY=   402415846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-88.095766 -18.761927 -14.001784 -10.000268 -9.973588 -9.946501 -9.935773 -9.935142 -9.933419 -9.930469 -9.927260 -9.927024 -9.926126 -9.923405 -9.921542 -9.921409 -9.919704 -9.919132 -9.919046 -9.918645 -9.915237 -9.914545 -9.914113 -9.909525 -7.696679 -5.719893 -5.714590 -5.706269 -0.957671 -0.877613 -0.793548 -0.793097 -0.781545 -0.738689 -0.718250 -0.711124 -0.697190 -0.691036 -0.678044 -0.667314 -0.634656 -0.585907 -0.584512 -0.572497 -0.561474 -0.551240 -0.533981 -0.504741 -0.496554 -0.485026 -0.469666 -0.447679 -0.442862 -0.432037 -0.427773 -0.417911 -0.415850 -0.406570 -0.401404 -0.396262 -0.388903 -0.388394 -0.385258 -0.382994 -0.368168 -0.359028 -0.349565 -0.339195 -0.332401 -0.331585 -0.326483 -0.322112 -0.316483 -0.313907 -0.313689 -0.312605 -0.286054 -0.267124 -0.256221 -0.244743 -0.241168 -0.226141 -0.222117 -0.215355 -0.205870 -0.194010 -0.102232 -0.085263 -0.074817 -0.052776 -0.041985 -0.014361 -0.013371 -0.001610 0.016910 0.031279 0.077455 0.085439 0.087564 0.095137 0.099316 0.101043 0.118288 0.120976 0.125203 0.128117 0.129374 0.135012 0.145495 0.146419 0.153895 0.155524 0.159220 0.178051 0.178485 0.189416 0.194846 0.198893 0.201239 0.212168 0.218351 0.219974 0.226865 0.240236 0.243856 0.247597 0.250916 0.257212 0.259074 0.263023 0.275295 0.275901 0.277159 0.278670 0.284173 0.285953 0.292668 0.304954 0.307955 0.312428 0.313884 0.323334 0.327471 0.328587 0.336363 0.337334 0.348740 0.354594 0.356036 0.360025 0.363764 0.365500 0.366773 0.369554 0.370325 0.373361 0.376542 0.386860 0.388299 0.395215 0.397708 0.399896 0.401233 0.407018 0.412921 0.416652 0.419259 0.426503 0.435151 0.436457 0.447127 0.447900 0.457434 0.463387 0.470111 0.472286 0.477902 0.497184 0.516588 0.523736 0.539885 0.545666 0.546340 0.554307 0.579695 0.581644 0.590619 0.598872 0.603021 0.605411 0.613829 0.616378 0.627510 0.628623 0.649678 0.652811 0.658638 0.665624 0.674621 0.699393 0.702765 0.709062 0.725790 0.768726 0.778935 0.791570 0.807990 0.813884 0.823698 0.847263 0.878434 0.893816 0.897880 0.915507 0.927168 0.930732 0.941077 0.967542 0.973975 0.976310 0.985540 0.994591 1.002936 1.011412 1.025579 1.041122 1.043543 1.068539 1.096693 1.114299 1.122097 1.131355 1.147259 1.159643 1.166444 1.187362 1.204282 1.205761 1.234280 1.262012 1.277487 1.291099 1.300209 1.381961 1.389468 1.449474 1.475060 1.492253 1.516542 1.657275 5.128735 5.191803 5.344758 7.504909 22.259083 22.311641 22.446385 22.490896 22.510095 22.538908 22.559012 22.575114 22.578426 22.603739 22.612705 22.637887 22.658819 22.668050 22.673783 22.682283 22.713998 22.741444 22.761004 22.768691 22.794240 31.573642 41.534083 191.771449</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">121.095954 29.117062 22.044753 15.955480 15.953814 15.953705 15.953416 15.954163 15.952763 15.953710 15.952775 15.954465 15.956009 15.955527 15.955627 15.955385 15.954516 15.953372 15.954470 15.955555 15.954145 15.955573 15.955817 15.954106 18.392987 17.452645 17.460936 17.472899 2.616659 1.826752 1.518919 1.555431 1.545487 1.786455 1.606914 1.643712 1.654382 1.627130 1.695592 1.675879 1.854490 1.559617 1.575444 1.536554 1.551909 1.698256 1.486787 1.375597 1.159499 1.536380 1.333532 1.461510 1.376165 1.255054 1.383962 1.019089 1.514762 1.320372 1.319266 1.444279 1.218341 1.300386 1.313117 1.005483 2.049284 1.691868 1.083917 1.452693 0.992225 1.386761 1.502188 1.343560 1.553765 1.325970 1.451273 1.489788 1.887364 1.098838 1.223897 1.212818 1.267471 1.362846 2.032205 1.232631 2.272740 1.701417 1.753227 1.587017 1.396790 1.388074 1.445331 1.706233 1.520109 2.094113 1.786820 2.554498 1.686697 1.282515 1.257952 1.760737 1.248184 1.135870 1.159174 1.164979 1.300354 1.215047 1.136325 1.178082 2.013775 1.229062 1.304876 1.388417 1.683705 1.434741 1.272107 1.762329 1.134753 1.490901 1.314312 1.110162 1.133848 1.667846 1.363509 1.170276 1.315721 1.222382 1.271168 1.570873 1.264923 1.606756 1.484503 1.793753 1.252989 1.723027 1.239445 1.749955 1.328245 1.840110 1.306922 1.836449 1.316300 1.712457 1.643638 1.358400 1.820196 1.386047 1.669072 1.853870 1.791783 1.941665 1.727941 1.476666 1.600708 1.483316 1.940133 1.562272 1.466416 1.528459 2.324496 1.887049 2.057237 1.536063 1.951850 2.083735 2.073654 2.051855 2.131641 1.500362 2.375649 2.311203 2.433295 1.521416 2.150937 1.498836 2.210210 1.539698 1.495260 2.626143 2.672225 1.596325 2.494258 1.670859 2.483511 2.362537 2.087966 2.363244 2.346398 2.339505 3.016528 2.472038 2.616596 2.211322 2.546809 2.697823 2.359022 2.677717 2.289916 2.513822 2.494302 3.085250 2.045519 2.715646 2.718448 2.428778 2.656706 2.338167 2.263883 2.458972 2.415382 2.291909 2.654055 2.936382 2.863875 2.780739 2.989892 2.965405 2.935934 2.906268 2.931779 2.888445 2.881166 2.909033 2.909616 2.851249 2.907405 2.976241 3.004666 2.719225 2.562198 2.770236 2.619582 2.779263 2.939562 2.856017 2.792548 2.644059 3.038755 2.849909 2.971352 2.826589 2.851012 2.771800 2.730268 2.826198 2.844182 2.897993 2.908837 3.061232 4.015467 5.136455 13.838920 13.874742 13.867397 29.810653 57.411522 57.409669 57.405906 57.413276 57.411448 57.405865 57.402422 57.402210 57.403278 57.400806 57.408603 57.404310 57.401486 57.394118 57.389125 57.400496 57.397144 57.398321 57.380179 57.384885 57.378723 80.068433 105.844659 495.336741</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.330100625981D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3310.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 02:54:26 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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.301383 -0.175442 0.000583 0.333049 0.262230 0.437657 -0.068721 -0.632624 -0.372243 -0.379105 -0.365446 -0.334672 -0.254961 -0.243298 -0.274354 -0.227967 -0.812297 0.181360 0.288925 -0.343530 -0.350034 -0.249825 -0.233476 -0.225873 0.226649 0.255982 0.219632 0.258350 0.234160 0.236488 0.231276 0.301075 0.301082 0.232963 0.250262 0.277752 0.235867 0.238841 0.238304</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.94650 -9.93577 -9.93514 -9.93342 -9.93047 -9.92726 -9.92702 -9.92613 -9.92340 -9.92154 -9.92141 -9.91970 -9.91913 -9.91905 -9.91865 -9.91524 -9.91455 -9.91411 -9.90953 -7.69668 -5.71989 -5.71459 -5.70627 -0.95767 -0.87761 -0.79355 -0.79310 -0.78155 -0.73869 -0.71825 -0.71112 -0.69719 -0.69104 -0.67804 -0.66731 -0.63466 -0.58591 -0.58451 -0.57250 -0.56147 -0.55124 -0.53398 -0.50474 -0.49655 -0.48503 -0.46967 -0.44768 -0.44286 -0.43204 -0.42777 -0.41791 -0.41585 -0.40657 -0.40140 -0.39626 -0.38890 -0.38839 -0.38526 -0.38299 -0.36817 -0.35903 -0.34957 -0.33919 -0.33240 -0.33158 -0.32648 -0.32211 -0.31648 -0.31391 -0.31369 -0.31261 -0.28605 -0.26712 -0.25622 -0.24474 -0.24117 -0.22614 -0.22212 -0.21536 -0.20587 -0.19401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.10223 -0.08526 -0.07482 -0.05278 -0.04198 -0.01436 -0.01337 -0.00161 0.01691 0.03128 0.07746 0.08544 0.08756 0.09514 0.09932 0.10104 0.11829 0.12098 0.12520 0.12812 0.12937 0.13501 0.14549 0.14642 0.15390 0.15552 0.15922 0.17805 0.17848 0.18942 0.19485 0.19889 0.20124 0.21217 0.21835 0.21997 0.22687 0.24024 0.24386 0.24760 0.25092 0.25721 0.25907 0.26302 0.27529 0.27590 0.27716 0.27867 0.28417 0.28595 0.29267 0.30495 0.30796 0.31243 0.31388 0.32333 0.32747 0.32859 0.33636 0.33733 0.34874 0.35459 0.35604 0.36002 0.36376 0.36550 0.36677 0.36955 0.37032 0.37336 0.37654 0.38686 0.38830 0.39522 0.39771 0.39990 0.40123 0.40702 0.41292 0.41665 0.41926 0.42650 0.43515 0.43646 0.44713 0.44790 0.45743 0.46339 0.47011 0.47229 0.47790 0.49718 0.51659 0.52374 0.53989 0.54567 0.54634 0.55431 0.57970 0.58164 0.59062 0.59887 0.60302 0.60541 0.61383 0.61638 0.62751 0.62862 0.64968 0.65281 0.65864 0.66562 0.67462 0.69939 0.70277 0.70906 0.72579 0.76873 0.77894 0.79157 0.80799 0.81388 0.82370 0.84726 0.87843 0.89382 0.89788 0.91551 0.92717 0.93073 0.94108 0.96754 0.97398 0.97631 0.98554 0.99459 1.00294 1.01141 1.02558 1.04112 1.04354 1.06854 1.09669 1.11430 1.12210 1.13135 1.14726 1.15964 1.16644 1.18736 1.20428 1.20576 1.23428 1.26201 1.27749 1.29110 1.30021 1.38196 1.38947 1.44947 1.47506 1.49225 1.51654 1.65727 5.12873 5.19180 5.34476 7.50491 22.25908 22.31164 22.44639 22.49090 22.51010 22.53891 22.55901 22.57511 22.57843 22.60374 22.61271 22.63789 22.65882 22.66805 22.67378 22.68228 22.71400 22.74144 22.76100 22.76869 22.79424 31.57364 41.53408 191.77145</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <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">-0.7878 -3.2368 0.9551</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4655</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.1802 -138.4187 -153.6633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.2013 2.7398 -3.4545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.2405 -5.9979 -21.2426 -13.2013 2.7398 -3.4545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.5606 -82.3538 87.8761 -57.8538 -38.3776 30.7978 -12.4863 -13.4111 42.3333 17.1802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10265.8285 -3010.6887 -479.1481 -275.8414 145.7207 -232.1253 325.7356 172.5494 472.7324 -2396.5952 -2393.4279 -645.3293 17.3941 96.4862 -35.5348</array>
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               </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">-1335.9607243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.55E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.413E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.2526462,-4.4593047,-15.7933415,-9.8148542,2.0369718,-2.568362</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H15N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.309925 -1.2734468 0.3757744</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.39906752"
                        y3="1.81175464"
                        z3="-0.70179622">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000250532 -0.000135920 0.000019545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084568 -0.000353724 0.000141920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011275 0.000130845 -0.000057003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000075720 0.000077664 -0.000028253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000228004 0.000022449 -0.000013849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010630 0.000065132 -0.000035452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000293780 -0.000267137 0.000084173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000226179 0.000090743 0.000051665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000146893 0.000003505 0.000011654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040596 -0.000016000 -0.000008980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000105939 -0.000149645 0.000047268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000087700 0.000091018 -0.000028466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040155 -0.000045237 0.000009918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048758 0.000001424 -0.000004940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000098472 0.000034742 -0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033412 0.000036634 -0.000007649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000074461 0.000212202 0.000026234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000249308 0.000356349 -0.000262346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027257 0.000167287 -0.000002905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000460 -0.000030111 0.000014764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000039067 0.000007531 0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015655 -0.000114172 0.000021695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021465 0.000026236 -0.000009836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020719 -0.000029286 0.000010076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022217 -0.000005593 -0.000000398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014924 0.000002663 -0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011140 0.000030984 -0.000008959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016160 -0.000032913 0.000010051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003944 0.000022446 -0.000007142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016574 0.000006423 -0.000000364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000019096 -0.000014965 0.000005202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000059599 -0.000103021 -0.000030858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000041396 -0.000068466 0.000045353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000010327 -0.000020032 0.000008216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011755 0.000026835 -0.000002739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000027612 -0.000016281 0.000004192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000017428 -0.000003313 0.000001881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002520 -0.000001892 -0.000002281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000010904 -0.000005404 0.000001578</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.22289479"
                        y3="2.49614641"
                        z3="-0.93757133"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.74010607"
                        y3="-0.58083969"
                        z3="-0.01364823"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.46094229"
                        y3="0.34768507"
                        z3="-0.18630718"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18113047"
                        y3="-1.04048514"
                        z3="0.18736751"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.35304411"
                        y3="1.22696266"
                        z3="-0.46252617"/>
                  <atom elementType="C"
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                        x3="-1.80346981"
                        y3="-1.45271812"
                        z3="0.2587633"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.00339443"
                        y3="0.67476398"
                        z3="-0.3512664"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.78304637"
                        y3="0.87508325"
                        z3="-0.29008046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59763262"
                        y3="2.58354567"
                        z3="-0.82817485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.18971299"
                        y3="-2.00319583"
                        z3="0.48403213"/>
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                        id="a12"
                        x3="-1.47760948"
                        y3="-2.79259931"
                        z3="0.61823817"/>
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                        id="a13"
                        x3="-5.00468589"
                        y3="2.21102096"
                        z3="-0.65077238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90627712"
                        y3="3.07383589"
                        z3="-0.92244291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.85427709"
                        y3="-3.31909661"
                        z3="0.83694427"/>
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                        id="a16"
                        x3="-2.48923371"
                        y3="-3.71872363"
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                        id="a17"
                        x3="1.79724274"
                        y3="0.59451596"
                        z3="-0.39454966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.1439866"
                        y3="1.2791633"
                        z3="-0.60053714"/>
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                        id="a19"
                        x3="4.37820328"
                        y3="0.44872466"
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                        id="a20"
                        x3="4.32560292"
                        y3="-0.92253726"
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                        id="a21"
                        x3="5.64350709"
                        y3="1.07253612"
                        z3="-0.56441024"/>
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                        id="a22"
                        x3="5.51766002"
                        y3="-1.65328821"
                        z3="0.17413593"/>
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                        id="a23"
                        x3="6.8321191"
                        y3="0.34165762"
                        z3="-0.37445484"/>
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                        id="a24"
                        x3="6.77196564"
                        y3="-1.02413204"
                        z3="-0.00442206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6437943"
                        y3="0.23116587"
                        z3="-0.08573484"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75221413"
                        y3="3.24785018"
                        z3="-1.03687151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.24694773"
                        y3="-1.72237248"
                        z3="0.43924543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.41817225"
                        y3="-3.06380924"
                        z3="0.66025113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.02869169"
                        y3="2.59331905"
                        z3="-0.72386789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.08421707"
                        y3="4.11693675"
                        z3="-1.20384875"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.64631332"
                        y3="-4.04188477"
                        z3="1.06089115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.69363013"
                        y3="0.20155764"
                        z3="0.63120589"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.66658314"
                        y3="-0.2618393"
                        z3="-1.07785367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23309957"
                        y3="-4.74736432"
                        z3="1.18102278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.36259413"
                        y3="-1.42438739"
                        z3="0.12729267"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.66044522"
                        y3="2.12934056"
                        z3="-0.85100418"/>
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                        id="a37"
                        x3="5.47128707"
                        y3="-2.70963761"
                        z3="0.4601631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.8030773"
                        y3="0.82939164"
                        z3="-0.51288988"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.69614781"
                        y3="-1.59384893"
                        z3="0.14373404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2957999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H15NOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.39907"
                        y3="1.81176"
                        z3="-0.7018"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2229"
                        y3="2.49615"
                        z3="-0.93757"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.74011"
                        y3="-0.58084"
                        z3="-0.01365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.46094"
                        y3="0.34769"
                        z3="-0.18631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18113"
                        y3="-1.04049"
                        z3="0.18737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.35304"
                        y3="1.22696"
                        z3="-0.46253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80347"
                        y3="-1.45272"
                        z3="0.25876"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.00339"
                        y3="0.67476"
                        z3="-0.35127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.78305"
                        y3="0.87508"
                        z3="-0.29008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59763"
                        y3="2.58355"
                        z3="-0.82818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.18971"
                        y3="-2.0032"
                        z3="0.48403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.47761"
                        y3="-2.7926"
                        z3="0.61824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.00469"
                        y3="2.21102"
                        z3="-0.65077"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90628"
                        y3="3.07384"
                        z3="-0.92244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.85428"
                        y3="-3.3191"
                        z3="0.83694"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.48923"
                        y3="-3.71872"
                        z3="0.90508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.79724"
                        y3="0.59452"
                        z3="-0.39455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.14399"
                        y3="1.27916"
                        z3="-0.60054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3782"
                        y3="0.44873"
                        z3="-0.38633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.3256"
                        y3="-0.92254"
                        z3="-0.0151"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.64351"
                        y3="1.07254"
                        z3="-0.56441"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.51766"
                        y3="-1.65329"
                        z3="0.17414"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.83212"
                        y3="0.34166"
                        z3="-0.37446"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.77197"
                        y3="-1.02413"
                        z3="-0.00442"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.64379"
                        y3="0.23117"
                        z3="-0.08574"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75221"
                        y3="3.24785"
                        z3="-1.03687"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.24695"
                        y3="-1.72237"
                        z3="0.43925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.41817"
                        y3="-3.06381"
                        z3="0.66025"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.02869"
                        y3="2.59332"
                        z3="-0.72387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.08422"
                        y3="4.11694"
                        z3="-1.20385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.64631"
                        y3="-4.04188"
                        z3="1.06089"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.69363"
                        y3="0.20156"
                        z3="0.63121"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.66658"
                        y3="-0.26184"
                        z3="-1.07785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2331"
                        y3="-4.74736"
                        z3="1.18102"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.36259"
                        y3="-1.42439"
                        z3="0.12729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.66045"
                        y3="2.12934"
                        z3="-0.8510"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.47129"
                        y3="-2.70964"
                        z3="0.46016"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.80308"
                        y3="0.82939"
                        z3="-0.51289"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.69615"
                        y3="-1.59385"
                        z3="0.14373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C21H15NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2957999999998</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/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17866.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=000264067-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000386 0.000099 0.078714 0.021451</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.109527e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1892.8001493309</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.399068"
                                 y3="1.811755"
                                 z3="-0.701796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.222895"
                                 y3="2.496146"
                                 z3="-0.937571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.740106"
                                 y3="-0.58084"
                                 z3="-0.013648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.460942"
                                 y3="0.347685"
                                 z3="-0.186307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.18113"
                                 y3="-1.040485"
                                 z3="0.187368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.353044"
                                 y3="1.226963"
                                 z3="-0.462526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.80347"
                                 y3="-1.452718"
                                 z3="0.258763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.003394"
                                 y3="0.674764"
                                 z3="-0.351266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.783046"
                                 y3="0.875083"
                                 z3="-0.29008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.597633"
                                 y3="2.583546"
                                 z3="-0.828175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.189713"
                                 y3="-2.003196"
                                 z3="0.484032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.477609"
                                 y3="-2.792599"
                                 z3="0.618238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.004686"
                                 y3="2.211021"
                                 z3="-0.650772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.906277"
                                 y3="3.073836"
                                 z3="-0.922443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.854277"
                                 y3="-3.319097"
                                 z3="0.836944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.489234"
                                 y3="-3.718724"
                                 z3="0.905075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.797243"
                                 y3="0.594516"
                                 z3="-0.39455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.143987"
                                 y3="1.279163"
                                 z3="-0.600537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.378203"
                                 y3="0.448725"
                                 z3="-0.386333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.325603"
                                 y3="-0.922537"
                                 z3="-0.015098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.643507"
                                 y3="1.072536"
                                 z3="-0.56441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.51766"
                                 y3="-1.653288"
                                 z3="0.174136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.832119"
                                 y3="0.341658"
                                 z3="-0.374455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.771966"
                                 y3="-1.024132"
                                 z3="-0.004422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.643794"
                                 y3="0.231166"
                                 z3="-0.085735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.752214"
                                 y3="3.24785"
                                 z3="-1.036872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.246948"
                                 y3="-1.722372"
                                 z3="0.439245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.418172"
                                 y3="-3.063809"
                                 z3="0.660251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.028692"
                                 y3="2.593319"
                                 z3="-0.723868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.084217"
                                 y3="4.116937"
                                 z3="-1.203849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.646313"
                                 y3="-4.041885"
                                 z3="1.060891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.69363"
                                 y3="0.201558"
                                 z3="0.631206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.666583"
                                 y3="-0.261839"
                                 z3="-1.077854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2331"
                                 y3="-4.747364"
                                 z3="1.181023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.362594"
                                 y3="-1.424387"
                                 z3="0.127293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.660445"
                                 y3="2.129341"
                                 z3="-0.851004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.471287"
                                 y3="-2.709638"
                                 z3="0.460163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.803077"
                                 y3="0.829392"
                                 z3="-0.51289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.696148"
                                 y3="-1.593849"
                                 z3="0.143734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2957999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.915129 0.000000 2.737841 5.101652 0.000000 4.160397 7.060734 2.880090 0.000000 4.663014 7.401674 2.492043 1.464563 0.000000 2.823712 5.738257 2.463983 1.441133 2.499882 0.000000 4.053472 6.503006 1.401828 2.487318 1.439785 2.828954 0.000000 1.839163 4.639257 1.326593 2.484700 2.823958 1.462483 2.353388 0.000000 5.282156 8.194033 4.305983 1.427192 2.542340 2.461395 3.820701 3.785451 0.000000 3.097071 5.822212 3.758617 2.481204 3.808595 1.426128 4.254827 2.532289 2.825672 0.000000 6.084156 8.787024 3.764382 2.550902 1.425504 3.834482 2.459254 4.245212 3.039043 5.029394 0.000000 5.144364 7.244729 2.415589 3.800301 2.481438 4.253389 1.425022 3.631449 5.020244 5.678864 2.827840 0.000000 5.418724 8.237514 5.136833 2.463918 3.821011 2.834610 4.949548 4.296525 1.401411 2.442161 4.439773 6.251949 0.000000 4.491940 7.152555 4.920082 2.858692 4.322633 2.456623 5.129009 3.809005 2.450127 1.400650 5.275866 6.533543 1.422940 0.000000 6.839905 9.330183 4.233157 3.827146 2.463158 4.960744 2.832574 5.048792 4.441164 6.260429 1.403089 2.444091 5.841142 6.630817 0.000000 6.442866 8.639929 3.708075 4.320997 2.857759 5.133098 2.454134 4.805086 5.271910 6.537164 2.451926 1.401202 6.626465 7.175424 1.423968 0.000000 1.879086 2.437940 2.822178 5.268093 5.272196 4.198749 4.193223 2.802121 6.587096 4.843470 6.585109 4.819019 6.996069 6.241461 6.983740 6.218275 0.000000 2.797944 1.265253 4.346289 6.683137 6.782969 5.499011 5.716546 4.198595 7.943395 5.892320 8.107609 6.278838 8.201936 7.282218 8.496237 7.679773 1.524760 0.000000 4.217924 2.414650 5.234117 7.842347 7.725956 6.776514 6.499593 5.386456 9.171670 7.308555 8.954252 6.768004 9.550614 8.706964 9.136007 8.136157 2.585087 1.502930 0.000000 4.833796 3.708681 5.077220 7.891328 7.510389 7.030282 6.158054 5.573382 9.288409 7.802878 8.598114 6.129887 9.862939 9.195549 8.566208 7.423435 2.972884 2.566406 1.421598 0.000000 5.298062 2.832892 6.617213 9.141081 9.105177 7.998691 7.906452 6.662203 10.432030 8.382667 10.356234 8.188298 10.709231 9.763799 10.557373 9.552855 3.879575 2.508306 1.421916 2.453351 0.000000 6.242897 4.870281 6.351775 9.205928 8.720358 8.405306 7.324366 6.944064 10.616624 9.209417 9.718619 7.101341 11.239801 10.599942 9.541878 8.301244 4.383780 3.851456 2.455799 1.410959 2.826907 0.000000 6.607003 4.240922 7.636739 10.294782 10.123790 9.228149 8.842745 7.842625 11.627713 9.703203 11.301156 8.936475 11.986694 11.094063 11.360795 10.247513 5.041261 3.812131 2.456279 2.830185 1.408213 2.451237 0.000000 7.010165 5.085177 7.525146 10.326053 9.954957 9.409734 8.590172 7.966352 11.713536 10.073892 11.016150 8.459945 12.230025 11.474362 10.903752 9.688025 5.245959 4.338520 2.836418 2.448495 2.446022 1.414568 1.416307 0.000000 6.276462 9.190970 4.970986 2.188272 2.785031 3.458702 4.207402 4.669111 1.094200 3.919695 2.726052 5.195751 2.155818 3.435086 4.081431 5.151173 7.456301 8.865011 10.028864 10.036179 11.328733 11.322401 12.479743 12.479322 0.000000 2.608191 5.032557 4.090259 3.471911 4.682989 2.185144 4.876129 2.766145 3.920926 1.095257 5.985652 6.269116 3.435500 2.164108 7.145254 7.269629 4.477879 5.295177 6.770548 7.441506 7.723464 8.850919 9.087107 9.590486 5.014922 0.000000 6.757923 9.561891 4.671170 2.804687 2.189981 4.229237 3.458732 4.937501 2.737497 5.212116 1.094812 3.922415 4.088815 5.162868 2.155743 3.436191 7.462159 8.972076 9.901453 9.616647 11.288084 10.768094 12.281131 12.047351 2.061408 6.252615 0.000000 5.127785 6.835459 2.592859 4.649022 3.457079 4.838913 2.162373 3.916960 5.955680 6.233625 3.921795 1.094407 7.111872 7.234810 3.450103 2.185898 4.404998 5.756732 6.036427 5.248290 7.439966 6.120456 8.076790 7.503343 6.222578 6.670602 5.016510 0.000000 6.475139 9.254565 6.208771 3.453286 4.705687 3.930091 5.931988 5.391967 2.166135 3.432658 5.095961 7.177863 1.095483 2.185171 6.490060 7.417756 8.083868 9.267160 10.630930 10.957875 11.771934 12.335247 13.061107 13.321426 2.476919 4.337585 4.537526 8.086830 0.000000 5.066139 7.489443 5.888019 3.953622 5.417569 3.449416 6.193714 4.697544 3.439906 2.168490 6.349496 7.606319 2.187618 1.094948 7.714422 8.269771 6.903187 7.788702 9.259409 9.875956 10.213025 11.286735 11.580458 12.071699 4.333783 2.494280 6.176506 8.275136 2.516501 0.000000 7.926414 10.424209 5.328407 4.714757 3.452275 5.944800 3.927970 6.124690 5.101019 7.187628 2.167372 3.434726 6.492846 7.423931 1.095398 2.186710 8.070560 9.579283 10.183414 9.559464 11.605141 10.478458 12.370532 11.858281 4.535271 8.118907 2.475348 4.358248 7.008728 8.485952 0.000000 2.458764 3.172514 2.636485 5.221043 5.050044 4.315469 3.886522 2.909143 6.576453 5.120410 6.284610 4.361410 7.109771 6.482497 6.573934 5.739335 1.103325 2.186769 2.881564 2.934038 4.217775 4.274643 5.237848 5.262683 7.372426 4.892466 7.204858 3.888852 8.197012 7.216726 7.641094 0.000000 2.459229 3.169900 2.650745 5.240027 5.070246 4.330423 3.904613 2.921290 6.596279 5.132455 6.306189 4.378061 7.127641 6.496741 6.594935 5.757853 1.103322 2.187519 2.887211 2.938768 4.226122 4.281869 5.248023 5.272408 7.393846 4.899772 7.227147 3.901057 8.215503 7.229195 7.662613 1.770976 0.000000 7.314052 9.312613 4.584342 5.416337 3.953108 6.197437 3.448164 5.767110 6.346517 7.609994 3.441597 2.169931 7.710790 8.270143 2.187819 1.095378 6.874720 8.270795 8.553670 7.686130 9.947799 8.406034 10.511701 9.816259 6.166301 8.311062 4.334062 2.529728 8.480611 9.364298 2.517087 6.341399 6.358458 0.000000 4.465702 4.064976 4.190893 7.056857 6.555251 6.328196 5.167814 4.867988 8.474268 7.245740 7.582851 5.053770 9.156034 8.612342 7.495116 6.333468 2.607415 2.808328 2.191762 1.095224 3.451904 2.167694 3.925337 3.435312 9.159763 7.024695 8.620344 4.155230 10.250009 9.377271 8.477352 2.383918 2.383349 6.592747 0.000000 5.273065 2.466514 7.000950 9.317501 9.449839 8.073488 8.353009 6.839026 10.533485 8.270591 10.765027 8.794088 10.667323 9.613498 11.093448 10.183366 4.181910 2.667976 2.164378 3.434312 1.095107 3.921681 2.189915 3.449141 11.488017 7.498875 11.639229 8.136479 11.699033 9.951556 12.164236 4.652839 4.660487 10.664251 4.343520 0.000000 6.893515 5.840301 6.583136 9.463079 8.816167 8.807289 7.385289 7.350788 10.888730 9.735763 9.686824 6.951189 11.627256 11.104003 9.353050 8.036548 5.014635 4.738348 3.447701 2.175361 3.922276 1.095371 3.443669 2.179113 11.510489 9.482180 10.763628 5.903490 12.718994 11.860806 10.222602 4.772317 4.778388 8.001846 2.491838 5.017037 0.000000 7.471283 4.892493 8.673175 11.279043 11.164211 10.164024 9.904000 8.809311 12.588178 10.552309 12.363026 10.026435 12.882806 11.929553 12.446924 11.341413 6.011590 4.681570 3.448287 3.925542 2.173825 3.443666 1.095358 2.181119 13.466948 9.870516 13.331212 9.171816 13.945386 12.352859 13.460811 6.247277 6.258317 11.605792 5.020682 2.528846 4.348426 0.000000 8.096940 6.156888 8.498314 11.329569 10.891432 10.455180 9.501363 9.004091 12.728476 11.151554 11.897775 9.263907 13.282299 12.551505 11.699117 10.432485 6.314727 5.434180 3.932154 3.440416 3.438664 2.179511 2.182030 1.095737 13.466157 10.682108 12.947107 8.262552 14.375547 13.160777 12.616275 6.284213 6.294615 10.469508 4.336897 4.358410 2.509008 2.512904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H15NOS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.342287"
                                 y3="-1.759202"
                                 z3="0.022433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.18927"
                                 y3="-2.38572"
                                 z3="0.010511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.880743"
                                 y3="0.69028"
                                 z3="0.019016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.569268"
                                 y3="-0.342235"
                                 z3="-0.00679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.33811"
                                 y3="1.103965"
                                 z3="-0.003105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.430424"
                                 y3="-1.2253"
                                 z3="0.003033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.974777"
                                 y3="1.56671"
                                 z3="0.009995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.100025"
                                 y3="-0.618059"
                                 z3="0.01553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.87303"
                                 y3="-0.92266"
                                 z3="-0.020458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.627474"
                                 y3="-2.637744"
                                 z3="-0.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.38057"
                                 y3="2.076206"
                                 z3="-0.01243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.695888"
                                 y3="2.96417"
                                 z3="0.013583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.047852"
                                 y3="-2.31312"
                                 z3="-0.023928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.919068"
                                 y3="-3.179436"
                                 z3="-0.013915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.091273"
                                 y3="3.449143"
                                 z3="-0.009092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.740111"
                                 y3="3.898448"
                                 z3="0.004053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.697485"
                                 y3="-0.45751"
                                 z3="0.022071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.06769"
                                 y3="-1.126322"
                                 z3="0.011188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.272238"
                                 y3="-0.227568"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.171771"
                                 y3="1.190452"
                                 z3="0.009103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.558616"
                                 y3="-0.833109"
                                 z3="-0.019089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.337618"
                                 y3="1.9851"
                                 z3="-0.002843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.720996"
                                 y3="-0.038264"
                                 z3="-0.031626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.613165"
                                 y3="1.373909"
                                 z3="-0.023526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.756461"
                                 y3="-0.277094"
                                 z3="-0.028642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.758681"
                                 y3="-3.304628"
                                 z3="0.00657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.428062"
                                 y3="1.757979"
                                 z3="-0.022667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.645854"
                                 y3="3.272473"
                                 z3="0.02389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.058572"
                                 y3="-2.735512"
                                 z3="-0.03456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.060455"
                                 y3="-4.265214"
                                 z3="-0.01674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.908751"
                                 y3="4.178232"
                                 z3="-0.016563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.554068"
                                 y3="0.189842"
                                 z3="-0.859798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.563043"
                                 y3="0.181872"
                                 z3="0.911136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.520041"
                                 y3="4.971488"
                                 z3="0.006711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.19179"
                                 y3="1.67923"
                                 z3="0.02488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.612476"
                                 y3="-1.926878"
                                 z3="-0.024495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.254374"
                                 y3="3.077284"
                                 z3="0.003582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.708423"
                                 y3="-0.512122"
                                 z3="-0.047619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.516899"
                                 y3="1.993432"
                                 z3="-0.033336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H15NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2957999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,13,14,15,16,20,21,9,11,10,12,17,19,4,5,6,7,18,8,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s4;s6;s5;s7;s9;s10s13;s11;s12s15;s1;s2s17;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s14;s15;s17;s17;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4026575 0.1073248 0.0847859</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= 15931 NPrTT= 81551 LenC2= 12891 LenP2D= 39812.</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= 278 RedAO= T EigKep= 3.96D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 257 257 258 258 258 MxSgAt= 39 MxSgA2= 39.</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">-1335.61082107763</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.59657549584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014245581790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.85064607911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254070583265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.75482872288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095817356227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94552284591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190694123026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.95768509764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012162251739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96035808749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002672989843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96052381822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165730732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96056887819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045059970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96069463602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125757827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070221923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007583219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96069585077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006368463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070443271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008581941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070470933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070471747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070471790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070471790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.96070471790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1335.96070472</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">1.330100756754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.912048059430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.353186448627e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254272 IEndB=      254272 NGot=   402653184 MDV=   402493115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493115 LenY=   402415390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652512 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.11D+03 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.99D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.71D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D-03 2.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.07D-07 5.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.32D-11 3.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.12D-15 7.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 592 with 120 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 270.27 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">374.177 7.163 340.586 0.272 0.247 96.055</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">653.708 4.057 799.839 1.035 0.550 148.813</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">PT5001.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 03:15:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-88.09576 -18.76193 -14.00178 -10.00027 -9.97359 -9.94650 -9.93578 -9.93514 -9.93343 -9.93047 -9.92726 -9.92702 -9.92612 -9.92341 -9.92154 -9.92140 -9.91970 -9.91912 -9.91904 -9.91863 -9.91524 -9.91455 -9.91412 -9.90953 -7.69667 -5.71989 -5.71459 -5.70626 -0.95767 -0.87761 -0.79355 -0.79310 -0.78154 -0.73869 -0.71825 -0.71112 -0.69719 -0.69103 -0.67804 -0.66731 -0.63466 -0.58591 -0.58451 -0.57250 -0.56147 -0.55124 -0.53398 -0.50474 -0.49655 -0.48503 -0.46967 -0.44768 -0.44286 -0.43203 -0.42777 -0.41791 -0.41585 -0.40657 -0.40140 -0.39626 -0.38890 -0.38839 -0.38526 -0.38299 -0.36817 -0.35903 -0.34956 -0.33919 -0.33239 -0.33158 -0.32648 -0.32211 -0.31648 -0.31391 -0.31369 -0.31260 -0.28605 -0.26712 -0.25622 -0.24474 -0.24117 -0.22614 -0.22212 -0.21535 -0.20587 -0.19401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.10223 -0.08526 -0.07482 -0.05278 -0.04198 -0.01436 -0.01337 -0.00161 0.01691 0.03128 0.07746 0.08544 0.08756 0.09513 0.09933 0.10104 0.11829 0.12098 0.12521 0.12812 0.12937 0.13501 0.14550 0.14642 0.15390 0.15553 0.15923 0.17806 0.17849 0.18942 0.19486 0.19890 0.20126 0.21219 0.21836 0.21997 0.22688 0.24025 0.24387 0.24760 0.25095 0.25721 0.25909 0.26304 0.27532 0.27589 0.27717 0.27868 0.28417 0.28597 0.29271 0.30497 0.30798 0.31243 0.31391 0.32333 0.32746 0.32859 0.33636 0.33734 0.34877 0.35460 0.35603 0.36003 0.36376 0.36553 0.36677 0.36956 0.37032 0.37336 0.37655 0.38685 0.38827 0.39520 0.39775 0.39989 0.40123 0.40701 0.41293 0.41665 0.41927 0.42651 0.43515 0.43646 0.44714 0.44791 0.45745 0.46337 0.47011 0.47227 0.47791 0.49718 0.51659 0.52375 0.53988 0.54567 0.54635 0.55430 0.57970 0.58164 0.59062 0.59887 0.60302 0.60542 0.61384 0.61637 0.62751 0.62861 0.64967 0.65280 0.65862 0.66563 0.67463 0.69939 0.70277 0.70907 0.72579 0.76873 0.77894 0.79156 0.80796 0.81386 0.82372 0.84725 0.87844 0.89382 0.89788 0.91551 0.92717 0.93073 0.94109 0.96756 0.97395 0.97632 0.98554 0.99461 1.00292 1.01142 1.02558 1.04114 1.04353 1.06854 1.09670 1.11430 1.12210 1.13137 1.14727 1.15962 1.16644 1.18736 1.20428 1.20577 1.23433 1.26201 1.27750 1.29111 1.30020 1.38197 1.38949 1.44947 1.47504 1.49226 1.51653 1.65727 5.12877 5.19183 5.34477 7.50492 22.25908 22.31164 22.44639 22.49090 22.51010 22.53891 22.55902 22.57512 22.57843 22.60374 22.61271 22.63789 22.65882 22.66806 22.67379 22.68228 22.71400 22.74145 22.76101 22.76869 22.79424 31.57365 41.53408 191.77146</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.261692 -0.206280 -0.003962 0.331312 0.265119 0.457898 -0.073850 -0.603388 -0.371201 -0.388394 -0.366977 -0.324954 -0.245006 -0.246375 -0.262973 -0.233801 -0.775339 0.163931 0.290264 -0.337866 -0.342556 -0.242911 -0.229045 -0.223511 0.227060 0.249992 0.220926 0.253286 0.231744 0.234714 0.228717 0.300199 0.299939 0.231294 0.249249 0.279063 0.232114 0.235104 0.234772</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O N C C C 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="24">0.261692 -0.206280 -0.003962 0.331312 0.265119 0.457898 -0.073850 -0.603388 -0.144141 -0.138402 -0.146051 -0.071667 -0.013262 -0.011662 -0.034256 -0.002507 -0.175202 0.163931 0.290264 -0.088617 -0.063493 -0.010797 0.006059 0.011260</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">-3.55028320e-01 1.31614779e+00 -1.70162451e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.74177018e+02 7.16331954e+00 3.40585807e+02 2.71702988e-01 2.47229420e-01 9.60550518e+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">-4.1024 -3.2546 -0.0021 -0.0013 -0.0010 2.3512 16.7884 20.2308 35.6228</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">16.7790 20.1942 35.6071 51.4885 76.3933 93.9582 100.3196 123.7903 130.5891 146.6733 159.4234 242.0917 244.8714 246.6586 302.6933 327.3110 363.0967 398.8083 411.3084 414.2531 419.0207 438.8763 455.2742 465.6424 521.1675 559.3870 560.4192 565.6844 584.0010 612.2809 613.0027 627.7775 636.0440 695.6627 700.0301 733.2450 741.1245 746.8891 764.0588 771.1349 777.2024 788.9540 800.2895 837.6676 858.1809 877.7477 887.1453 897.6122 942.5679 952.5010 957.3722 963.5434 989.6621 991.0296 991.9675 992.8661 995.9024 1000.9354 1011.4743 1028.5674 1034.0177 1044.8329 1086.4612 1099.3091 1131.6951 1139.0691 1170.7352 1173.6030 1182.7134 1188.1573 1196.1695 1207.9625 1247.0795 1273.0196 1288.8102 1302.3165 1309.1496 1320.3362 1376.0481 1388.5200 1393.8575 1402.0032 1418.9328 1436.7299 1437.0395 1449.4713 1476.7090 1478.6897 1515.8581 1556.5027 1569.2250 1576.2857 1597.7104 1612.4766 1615.6589 1620.6254 3025.8004 3087.6210 3129.5975 3129.9961 3132.5116 3138.7060 3140.5956 3143.6553 3149.8210 3154.6071 3158.4722 3159.5057 3169.0075 3170.1749 3170.6719</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">6.3158 4.3261 6.0011 6.3705 5.1000 3.1103 4.1918 5.9273 5.2181 7.0628 4.0341 4.8670 5.0085 7.2143 5.4223 8.4331 14.0713 2.8082 6.4865 3.1911 3.2274 3.4187 6.9364 6.4798 3.3403 7.4333 3.3605 2.3508 8.5684 6.6986 6.6590 7.4147 4.2324 1.8421 6.0389 2.5831 6.4957 6.5454 1.6318 1.4894 1.5298 6.6904 2.2347 6.7251 1.2551 1.4141 2.1660 1.8338 7.6064 1.5275 1.4024 1.3778 6.2071 1.3350 1.3792 7.4527 1.3391 3.9989 1.3410 1.9555 1.9969 2.2075 1.5904 2.3549 1.1048 1.4849 1.1183 1.0766 1.1004 1.1476 1.9479 2.3796 1.5855 2.3949 2.1837 2.1734 2.5507 1.3691 3.7172 9.4125 7.7345 1.0963 2.9871 3.2202 2.2671 2.7819 2.7201 2.2186 4.0152 6.6350 7.4220 7.5064 6.9207 6.5003 6.0897 6.5173 1.0585 1.1024 1.0851 1.0851 1.0853 1.0880 1.0892 1.0893 1.0926 1.0950 1.0940 1.0961 1.1005 1.1014 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0010 0.0010 0.0045 0.0100 0.0175 0.0162 0.0249 0.0535 0.0524 0.0895 0.0604 0.1681 0.1769 0.2586 0.2927 0.5323 1.0930 0.2632 0.6465 0.3226 0.3339 0.3880 0.8471 0.8278 0.5345 1.3704 0.6219 0.4432 1.7218 1.4796 1.4743 1.7217 1.0088 0.5253 1.7436 0.8182 2.1021 2.1513 0.5613 0.5218 0.5445 2.4536 0.8433 2.7803 0.5446 0.6419 1.0044 0.8705 3.9816 0.8165 0.7573 0.7537 3.5819 0.7725 0.7996 4.3286 0.7825 2.3605 0.8084 1.2189 1.2580 1.4199 1.1061 1.6768 0.8337 1.1352 0.9031 0.8737 0.9069 0.9546 1.6422 2.0458 1.4528 2.2867 2.1371 2.1718 2.5757 1.4063 4.1469 10.6920 8.8536 1.2696 3.5434 3.9164 2.7585 3.4436 3.4948 2.8581 5.4359 9.4709 10.7681 10.9889 10.4086 9.9579 9.3658 10.0851 5.7100 6.1922 6.2615 6.2633 6.2746 6.3153 6.3295 6.3427 6.3866 6.4204 6.4301 6.4467 6.5118 6.5217 6.5154</array>
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                             dictRef="cc:zpe.sumelectzpe"
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                             units="nonsi:hartree">-1335.715319</scalar>
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               <property>
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                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2957999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15NOS/c23-20(15-8-2-1-3-9-15)14-24-21-18-12-5-4-10-16(18)17-11-6-7-13-19(17)22-21/h1-13H,14H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
