<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234499</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</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="3.26853"
                        y3="0.37464"
                        z3="0.14369"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.04953"
                        y3="3.09302"
                        z3="0.42205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.58504"
                        y3="-3.75708"
                        z3="-0.71521"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.71558"
                        y3="0.39864"
                        z3="-0.03606"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.65683"
                        y3="-1.87412"
                        z3="-0.41953"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.25145"
                        y3="1.57202"
                        z3="0.25102"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.80953"
                        y3="-1.80463"
                        z3="-0.31398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6634"
                        y3="-0.52022"
                        z3="-0.17303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54976"
                        y3="0.22047"
                        z3="0.01072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.89032"
                        y3="-0.21468"
                        z3="0.21796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.07796"
                        y3="1.66423"
                        z3="0.22106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12341"
                        y3="0.12101"
                        z3="-0.1496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77927"
                        y3="-0.49747"
                        z3="-0.07435"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.55838"
                        y3="-0.90163"
                        z3="-0.03605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.32931"
                        y3="0.6913"
                        z3="-0.94193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.64915"
                        y3="-2.57311"
                        z3="-0.49631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.98618"
                        y3="0.48673"
                        z3="0.89513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.60225"
                        y3="-0.5217"
                        z3="-1.30337"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.70999"
                        y3="1.29215"
                        z3="-0.68961"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.34932"
                        y3="0.20539"
                        z3="0.77141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.96726"
                        y3="-0.7998"
                        z3="-1.40223"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.83971"
                        y3="-0.43774"
                        z3="-0.36984"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.80055"
                        y3="4.37352"
                        z3="0.64219"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.86784"
                        y3="0.36488"
                        z3="1.16429"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.66295"
                        y3="-0.99717"
                        z3="0.38452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.50192"
                        y3="-1.36212"
                        z3="-1.04237"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3746"
                        y3="-1.72638"
                        z3="0.68222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.33857"
                        y3="0.11432"
                        z3="-1.88795"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.59195"
                        y3="1.50455"
                        z3="-1.09558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.52234"
                        y3="-2.40449"
                        z3="-0.52482"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.60276"
                        y3="0.98113"
                        z3="1.78962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.92633"
                        y3="-0.78253"
                        z3="-2.11772"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.72686"
                        y3="1.89972"
                        z3="0.22251"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.01479"
                        y3="1.94087"
                        z3="-1.51907"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.47739"
                        y3="0.5171"
                        z3="-0.58264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.03199"
                        y3="0.48819"
                        z3="1.57383"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.35318"
                        y3="-1.2975"
                        z3="-2.29284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.9040"
                        y3="-0.65582"
                        z3="-0.45624"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.14473"
                        y3="4.4600"
                        z3="-0.23623"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15621"
                        y3="4.1727"
                        z3="1.51056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.31739"
                        y3="5.32937"
                        z3="0.79576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C16H18N4OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.3273999999998</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/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/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-25868.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=000234499.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234499</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 32 16 14 14 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 2 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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="43">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 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 10 12 12 14 14 15 15 15 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 14 11 23 16 8 11 12 8 16 30 9 11 13 16 9 13 14 15 24 25 17 18 26 27 19 28 29 20 31 21 32 33 34 35 22 36 22 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7395 1.8234 1.7395 1.8022 1.2057 1.4036 1.4403 1.4394 1.3762 1.4833 1.0205 1.4048 1.3329 1.3293 1.4037 1.4332 1.4263 1.52 1.5359 1.1099 1.1122 1.4034 1.4048 1.1081 1.109 1.5267 1.1081 1.1085 1.3974 1.0916 1.3966 1.09 1.0961 1.0962 1.0959 1.3988 1.0908 1.3993 1.0908 1.0898 1.0996 1.0998 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 11 8 8 11 8 8 16 9 13 4 4 5 6 6 8 14 14 14 15 15 24 2 2 4 4 4 17 1 1 7 1 1 1 10 10 26 10 10 10 19 19 28 3 3 5 12 12 20 12 12 21 15 15 15 33 33 34 17 17 22 18 18 22 20 20 21 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 23 11 12 12 16 30 30 11 16 5 9 9 8 13 13 15 24 25 24 25 25 4 6 6 17 18 18 7 9 9 10 26 27 26 27 27 19 28 29 28 29 29 5 7 7 20 31 31 21 32 32 33 34 35 34 35 35 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">104.0248 102.1596 105.1172 126.8131 128.0648 118.4965 121.7167 119.7671 105.9324 122.8854 131.69 106.4805 121.8272 109.8403 132.6513 117.5083 113.0074 111.1441 108.4086 109.9785 109.2412 104.6997 119.6777 127.6827 112.629 119.4913 119.1036 121.4032 119.7424 118.5658 121.6919 106.6816 110.1414 109.8445 112.5943 111.9053 105.7048 111.4584 109.8753 110.3241 109.7823 109.6175 105.6182 115.1716 127.2381 117.5901 118.7729 120.8041 120.423 118.8418 120.7775 120.3697 111.6904 111.0561 111.7798 107.2989 107.4583 107.3179 120.4515 119.5503 119.9979 120.3747 119.6341 119.9905 120.1543 119.9376 119.908 111.8148 111.8839 108.0325 107.1986 108.9146 108.933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">14 14 13 13 13 23 23 11 11 11 11 11 12 12 8 8 12 12 8 8 11 11 16 16 30 30 8 8 30 30 11 11 9 9 16 16 13 13 4 4 5 5 6 6 8 8 15 15 15 24 24 24 25 25 25 14 14 14 24 24 24 25 25 25 4 4 18 18 4 4 17 17 10 10 10 28 28 28 29 29 29 12 12 31 31 12 12 32 32 17 17 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 13 14 14 14 11 11 23 23 23 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 16 16 16 16 9 9 11 11 13 13 16 16 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 9 10 26 27 4 6 39 40 41 5 9 5 9 2 6 2 6 17 18 17 18 4 9 4 9 3 7 3 7 8 13 2 4 1 9 3 5 6 13 6 13 1 7 1 7 1 26 27 1 26 27 1 26 27 19 28 29 19 28 29 19 28 29 20 31 20 31 21 32 21 32 33 34 35 33 34 35 33 34 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-0.1802 179.8108 -177.0631 60.4493 -55.5832 -177.7003 1.021 61.0653 -59.1998 -179.0996 179.6736 0.2334 -1.0849 179.4749 178.7414 -0.1623 -0.4874 -179.391 125.9476 -53.552 -54.9825 125.5179 -179.4476 -0.0794 -1.0655 178.3027 -179.9674 -0.123 1.6181 -178.5376 0.1379 -179.7504 -178.7808 0.0155 179.8113 -0.1793 -179.9206 0.2563 -0.2386 179.6687 -179.7466 0.1608 -0.1427 179.8481 179.9758 -0.0334 -73.6342 47.3 166.2032 50.5749 171.5091 -69.5877 165.1234 -73.9425 44.9608 -176.3534 -54.4299 61.6219 58.8019 -179.2745 -63.2227 -55.5833 66.3402 -177.608 -179.7537 0.1909 -0.266 179.6786 179.3996 -1.7984 -0.0901 178.712 -60.0077 -179.7462 60.4312 178.015 58.2765 -61.5461 62.4243 -57.3142 -177.1369 0.4591 -179.7232 -179.4857 0.332 0.2572 179.9375 -178.5499 1.1304 -0.2988 179.8139 179.8843 -0.003 -0.0667 179.8206 -179.7459 0.1414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 83156 LenC2= 13297 LenP2D= 40017.</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= 282 RedAO= T EigKep= 8.29D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 10 out of a maximum of 223</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="117">0.00112 0.00290 0.00341 0.00397 0.00408 0.01061 0.01152 0.01172 0.01199 0.01292 0.01394 0.01594 0.01671 0.01757 0.01785 0.01838 0.02044 0.02077 0.02086 0.02101 0.02107 0.02109 0.02112 0.02117 0.02122 0.03360 0.03530 0.03752 0.04424 0.04744 0.04824 0.04938 0.05182 0.05504 0.05552 0.06096 0.08276 0.08669 0.10060 0.10437 0.11110 0.12169 0.12422 0.12835 0.13562 0.15650 0.15985 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16037 0.16079 0.19441 0.20920 0.21964 0.22004 0.22006 0.22250 0.23314 0.23749 0.24042 0.24678 0.24867 0.24990 0.24997 0.24998 0.25020 0.25120 0.25199 0.25232 0.26147 0.26519 0.28971 0.29772 0.30819 0.31469 0.32387 0.32512 0.32644 0.32750 0.32772 0.32802 0.33186 0.33700 0.33722 0.34002 0.34088 0.34128 0.34220 0.34635 0.34719 0.34737 0.34816 0.34847 0.35842 0.36873 0.38969 0.39713 0.40943 0.41447 0.41726 0.42188 0.43013 0.44276 0.44845 0.45196 0.45705 0.45860 0.47778 0.48387 0.56516 0.59264 0.93102</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.85810017D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086540 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 R43 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 A69 A70 A71 A72 A73 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">3.41677 3.60215 3.40857 3.56273 2.38088 2.63594 2.70780 2.72361 2.58696 2.75849 1.93458 2.66656 2.52263 2.53782 2.64693 2.66081 2.70791 2.90340 2.92316 2.09490 2.09733 2.67358 2.67676 2.08222 2.08061 2.91691 2.09525 2.09344 2.66751 2.06834 2.66830 2.07054 2.09086 2.08862 2.09120 2.67291 2.06910 2.67246 2.06917 2.06920 2.07555 2.07548 2.07983 1.74151 1.69929 1.83480 2.20567 2.24263 2.09425 2.15511 2.03373 1.83637 2.13976 2.28054 1.86854 2.13365 1.92149 2.32420 2.03740 2.00024 1.91886 1.86828 1.91584 1.90029 1.85405 2.11567 2.20329 1.96355 2.09358 2.08228 2.10725 2.09409 2.06496 2.12414 1.91142 1.86766 1.85450 1.96637 1.97032 1.88750 1.96131 1.90264 1.91218 1.91560 1.91398 1.85507 2.05700 2.18910 2.03709 2.08246 2.09265 2.10807 2.08454 2.09458 2.10368 1.93720 1.94389 1.93872 1.88098 1.87896 1.88136 2.10110 2.08592 2.09610 2.09811 2.08746 2.09753 2.09274 2.09530 2.09514 1.90672 1.90806 1.83746 1.91996 1.94483 1.94465 -0.01824 3.12370 -3.04407 1.10269 -0.91087 -3.07100 0.02837 1.05446 -1.04738 -3.13829 3.11231 0.00307 -0.04182 3.13213 3.10473 -0.00001 -0.02397 -3.12871 2.18684 -0.94182 -0.97022 2.18431 -3.11437 -0.00935 0.01215 3.11716 -3.14042 -0.00084 0.01523 -3.12837 0.00498 -3.12117 -3.10553 -0.00302 3.13495 -0.00700 -3.13481 0.00896 -0.00509 3.12390 -3.11766 0.01133 -0.01977 3.12217 3.13806 -0.00318 -1.15222 0.92418 3.06859 1.01527 3.09167 -1.04711 3.02194 -1.18485 0.95956 -3.09581 -0.96821 1.05511 1.01828 -3.13730 -1.11398 -1.00452 1.12309 -3.13678 -3.13689 0.00042 -0.00842 3.12889 3.12118 -0.05039 -0.00737 3.10425 -1.05015 3.13715 1.03975 3.11282 1.01693 -1.08046 1.08109 -1.01480 -3.11219 0.01741 -3.13618 -3.11986 0.00973 0.01429 -3.14132 -3.09717 0.03040 -0.01060 3.13297 -3.14013 0.00345 -0.00542 3.13419 -3.13291 0.00670</array>
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                     </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">0.000034 0.000007 0.004198 0.000865</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.358088e-08</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="43">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 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 10 12 12 14 14 15 15 15 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 14 11 23 16 8 11 12 8 16 30 9 11 13 16 9 13 14 15 24 25 17 18 26 27 19 28 29 20 31 21 32 33 34 35 22 36 22 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8081 1.9062 1.8037 1.8853 1.2599 1.3949 1.4329 1.4413 1.369 1.4597 1.0237 1.4111 1.3349 1.343 1.4007 1.408 1.433 1.5364 1.5469 1.1086 1.1099 1.4148 1.4165 1.1019 1.101 1.5436 1.1088 1.1078 1.4116 1.0945 1.412 1.0957 1.1064 1.1053 1.1066 1.4144 1.0949 1.4142 1.095 1.095 1.0983 1.0983 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 11 8 8 11 8 8 16 9 13 4 4 5 6 6 8 14 14 14 15 15 24 2 2 4 4 4 17 1 1 7 1 1 1 10 10 26 10 10 10 19 19 28 3 3 5 12 12 20 12 12 21 15 15 15 33 33 34 17 17 22 18 18 22 20 20 21 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 23 11 12 12 16 30 30 11 16 5 9 9 8 13 13 15 24 25 24 25 25 4 6 6 17 18 18 7 9 9 10 26 27 26 27 27 19 28 29 28 29 29 5 7 7 20 31 31 21 32 32 33 34 35 34 35 35 22 36 36 22 37 37 21 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">99.7813 97.3621 105.1266 126.3757 128.4933 119.9916 123.4788 116.5243 105.2164 122.5993 130.6653 107.0597 122.2493 110.0932 133.1671 116.7345 114.6052 109.9428 107.0445 109.7693 108.8784 106.229 121.2191 126.2394 112.5033 119.953 119.3061 120.7367 119.9824 118.3133 121.7043 109.5161 107.0092 106.2552 112.6645 112.8913 108.1458 112.375 109.013 109.5599 109.7559 109.6628 106.2876 117.8573 125.426 116.7167 119.3162 119.8998 120.7836 119.4354 120.0103 120.5317 110.9933 111.3767 111.0808 107.7724 107.6567 107.794 120.3842 119.5145 120.0977 120.2127 119.6026 120.1798 119.9053 120.0519 120.0427 109.2471 109.3238 105.2789 110.0054 111.4305 111.4205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">14 14 13 13 13 23 23 11 11 11 11 11 12 12 8 8 12 12 8 8 11 11 16 16 30 30 8 8 30 30 11 11 9 9 16 16 13 13 4 4 5 5 6 6 8 8 15 15 15 24 24 24 25 25 25 14 14 14 24 24 24 25 25 25 4 4 18 18 4 4 17 17 10 10 10 28 28 28 29 29 29 12 12 31 31 12 12 32 32 17 17 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">13 13 14 14 14 11 11 23 23 23 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 16 16 16 16 9 9 11 11 13 13 16 16 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">7 9 10 26 27 4 6 39 40 41 5 9 5 9 2 6 2 6 17 18 17 18 4 9 4 9 3 7 3 7 8 13 2 4 1 9 3 5 6 13 6 13 1 7 1 7 1 26 27 1 26 27 1 26 27 19 28 29 19 28 29 19 28 29 20 31 20 31 21 32 21 32 33 34 35 33 34 35 33 34 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-1.0449 178.9748 -174.4124 63.1794 -52.189 -175.9554 1.6256 60.4161 -60.0104 -179.811 178.3221 0.176 -2.3962 179.4577 177.8877 -0.0006 -1.3734 -179.2617 125.2965 -53.9623 -55.5895 125.1517 -178.4401 -0.5358 0.696 178.6003 -179.9328 -0.0479 0.8725 -179.2426 0.2853 -178.8301 -177.9339 -0.173 179.6191 -0.4013 -179.6115 0.5133 -0.2913 178.9862 -178.6287 0.6489 -1.1327 178.8874 179.7975 -0.1824 -66.0171 52.9517 175.8173 58.1706 177.1394 -59.995 173.1443 -67.8869 54.9787 -177.3769 -55.4743 60.4536 58.3433 -179.754 -63.8262 -57.5545 64.3482 -179.724 -179.7303 0.0243 -0.4823 179.2723 178.8304 -2.887 -0.4225 177.8601 -60.1691 179.7453 59.5732 178.3516 58.266 -61.9061 61.942 -58.1436 -178.3156 0.9974 -179.6899 -178.755 0.5577 0.8189 -179.9846 -177.4546 1.742 -0.6074 179.5061 -179.916 0.1975 -0.3107 179.5758 -179.5026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.268532"
                                 y3="0.374641"
                                 z3="0.143687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.049527"
                                 y3="3.093018"
                                 z3="0.422052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.585039"
                                 y3="-3.757078"
                                 z3="-0.715214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.715582"
                                 y3="0.398638"
                                 z3="-0.036062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.656827"
                                 y3="-1.874116"
                                 z3="-0.419532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.251446"
                                 y3="1.572024"
                                 z3="0.251021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.809532"
                                 y3="-1.804625"
                                 z3="-0.313977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6634"
                                 y3="-0.520224"
                                 z3="-0.173026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.549759"
                                 y3="0.220473"
                                 z3="0.010718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.890316"
                                 y3="-0.214675"
                                 z3="0.217962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.077956"
                                 y3="1.664233"
                                 z3="0.221062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.123407"
                                 y3="0.121013"
                                 z3="-0.149598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.779269"
                                 y3="-0.497465"
                                 z3="-0.074353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.558379"
                                 y3="-0.901626"
                                 z3="-0.036046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.329312"
                                 y3="0.691299"
                                 z3="-0.941926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.649145"
                                 y3="-2.573109"
                                 z3="-0.496306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.986175"
                                 y3="0.486734"
                                 z3="0.895125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.60225"
                                 y3="-0.521704"
                                 z3="-1.303373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.709991"
                                 y3="1.292152"
                                 z3="-0.689609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.349317"
                                 y3="0.205394"
                                 z3="0.771414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.967262"
                                 y3="-0.799796"
                                 z3="-1.402234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.839714"
                                 y3="-0.437736"
                                 z3="-0.369843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.80055"
                                 y3="4.373517"
                                 z3="0.642193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.86784"
                                 y3="0.364883"
                                 z3="1.164286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.662954"
                                 y3="-0.997174"
                                 z3="0.384522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.501925"
                                 y3="-1.362115"
                                 z3="-1.042373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.374603"
                                 y3="-1.726382"
                                 z3="0.682221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.338569"
                                 y3="0.114316"
                                 z3="-1.887948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.591954"
                                 y3="1.504545"
                                 z3="-1.09558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.522337"
                                 y3="-2.40449"
                                 z3="-0.524817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.602762"
                                 y3="0.98113"
                                 z3="1.789618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.926333"
                                 y3="-0.782526"
                                 z3="-2.117715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.726856"
                                 y3="1.899715"
                                 z3="0.222514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.014789"
                                 y3="1.940871"
                                 z3="-1.519071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.477386"
                                 y3="0.517098"
                                 z3="-0.582635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.031991"
                                 y3="0.48819"
                                 z3="1.573832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.353178"
                                 y3="-1.297495"
                                 z3="-2.292842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.903995"
                                 y3="-0.655815"
                                 z3="-0.456238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.144734"
                                 y3="4.459996"
                                 z3="-0.236234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.156211"
                                 y3="4.172704"
                                 z3="1.510562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.317388"
                                 y3="5.329367"
                                 z3="0.795761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.3273999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3970890 0.1088407 0.0882391</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                             rows="282">0.74103 1.22735 0.97774 1.00701 1.08400 0.83009 1.78974 1.79901 1.80838 0.21153 0.21024 0.20924 0.59781 0.71511 0.82791 0.25660 0.54376 0.85890 0.74101 1.22740 0.97708 1.00748 1.08873 0.78035 1.79782 1.78921 1.81068 0.21036 0.21162 0.20883 0.70132 0.59226 0.85854 0.52705 0.24500 0.90557 1.13242 0.85927 0.97250 0.82015 1.30449 1.07005 1.04726 0.41350 0.19929 0.36400 1.15917 0.83100 0.81969 0.75076 0.97337 0.96068 1.15675 0.11043 0.09088 0.42955 1.15921 0.83103 0.83013 0.74395 0.98960 0.96141 1.15223 0.21013 0.10894 0.45272 1.15974 0.83031 0.88126 0.76346 0.99572 1.01929 0.91083 0.00363 0.12401 0.29142 1.15962 0.83043 0.87196 0.73908 1.07457 0.96536 0.92883 0.19937 -0.07631 0.30096 1.17430 0.81408 0.76483 0.21892 0.88063 0.85354 0.84257 0.04398 -0.03722 0.17989 1.17417 0.81402 0.74856 0.37020 0.90343 0.83929 0.90368 -0.15319 0.05425 0.23459 1.17427 0.81423 0.72172 0.62083 0.86873 0.90067 0.89676 0.08935 0.15711 0.13271 1.17432 0.81413 0.77048 0.49568 0.87597 0.83263 0.87761 0.15060 0.02532 0.24475 1.17434 0.81408 0.76149 0.33288 0.79964 0.85997 0.93120 -0.11212 0.16722 -0.13947 1.17433 0.81386 0.75075 0.70213 0.92133 0.90177 0.77887 0.10385 0.04729 0.24096 1.17428 0.81415 0.72217 0.77146 0.83085 0.87684 0.96126 0.06904 0.11985 0.32244 1.17428 0.81431 0.72558 0.59471 0.88115 0.90011 0.88100 0.08149 0.14593 0.13555 1.17447 0.81422 0.79044 0.20497 0.82978 0.88158 0.79896 0.27783 0.08619 0.16499 1.17436 0.81404 0.75562 0.53292 0.92425 0.80409 0.90185 0.04373 0.22185 0.18061 1.17435 0.81403 0.75305 0.53764 0.93633 0.80576 0.89324 0.10702 0.22559 0.15940 1.17422 0.81435 0.72642 0.67417 0.88201 0.91624 0.92162 0.14680 0.21327 0.22717 1.17439 0.81412 0.75764 0.51846 0.92531 0.78789 0.90622 0.03904 0.18472 0.09702 1.17439 0.81411 0.75716 0.51927 0.91593 0.79289 0.91064 -0.01963 0.21575 0.12470 1.17439 0.81414 0.75730 0.52755 0.94568 0.78717 0.88552 0.14426 0.18317 0.01833 1.17419 0.81435 0.72713 0.81405 0.89511 0.86821 0.97366 0.14904 0.16260 0.26287 0.51040 0.27455 0.51088 0.27773 0.50522 0.21747 0.50552 0.19926 0.51384 0.28842 0.51278 0.26845 0.48598 0.17338 0.51246 0.21044 0.51491 0.20825 0.51465 0.27141 0.51493 0.26418 0.51485 0.27433 0.51664 0.24205 0.51656 0.24102 0.51704 0.24054 0.50442 0.20883 0.50412 0.20766 0.50554 0.24606</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7474 3.9836 0.4976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2172</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.1553 -161.2208 -146.0604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8095 1.0287 1.5978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.3236 -19.7419 -4.5816 6.8095 1.0287 1.5978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-145.4832 52.0714 46.2023 -55.7356 -75.9018 14.8581 -45.4105 -37.0428 44.4170 -26.1377</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11163.4162 -3112.1686 -525.2397 150.7619 123.6147 149.4849 -254.9087 150.0224 -220.6448 -2668.0117 -2088.6462 -609.1334 4.4363 61.0917 60.9360</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.263733"
                                 y3="0.5705"
                                 z3="0.069791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.194129"
                                 y3="3.209309"
                                 z3="0.419867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.599138"
                                 y3="-3.710938"
                                 z3="-0.70414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.765574"
                                 y3="0.453161"
                                 z3="-0.033928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.659715"
                                 y3="-1.770733"
                                 z3="-0.407786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.158861"
                                 y3="1.691052"
                                 z3="0.218284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.77359"
                                 y3="-1.688723"
                                 z3="-0.348467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.688606"
                                 y3="-0.420151"
                                 z3="-0.186087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.485619"
                                 y3="0.340416"
                                 z3="-0.027015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.943183"
                                 y3="-0.303418"
                                 z3="0.157318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.175306"
                                 y3="1.735388"
                                 z3="0.212456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.162709"
                                 y3="0.111795"
                                 z3="-0.127445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.728882"
                                 y3="-0.365701"
                                 z3="-0.122312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.529966"
                                 y3="-0.842685"
                                 z3="-0.112067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.450645"
                                 y3="0.721822"
                                 z3="-0.883914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.619446"
                                 y3="-2.468187"
                                 z3="-0.497915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.039298"
                                 y3="0.425179"
                                 z3="0.937932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.638506"
                                 y3="-0.55095"
                                 z3="-1.285373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.897026"
                                 y3="1.180316"
                                 z3="-0.600464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.404011"
                                 y3="0.079567"
                                 z3="0.834547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.001824"
                                 y3="-0.908851"
                                 z3="-1.369195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.886993"
                                 y3="-0.592094"
                                 z3="-0.312732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.787877"
                                 y3="4.456883"
                                 z3="0.562811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.992168"
                                 y3="0.138117"
                                 z3="1.172985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.628472"
                                 y3="-1.176402"
                                 z3="0.165222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.417021"
                                 y3="-1.247578"
                                 z3="-1.130597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.225817"
                                 y3="-1.6229"
                                 z3="0.602767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.392137"
                                 y3="0.269435"
                                 z3="-1.894495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.776824"
                                 y3="1.601026"
                                 z3="-0.897601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.50149"
                                 y3="-2.345112"
                                 z3="-0.505476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.654629"
                                 y3="0.926878"
                                 z3="1.831404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.956811"
                                 y3="-0.756611"
                                 z3="-2.118151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.972671"
                                 y3="1.662209"
                                 z3="0.39264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.244238"
                                 y3="1.908392"
                                 z3="-1.356065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.595894"
                                 y3="0.322375"
                                 z3="-0.611345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.086282"
                                 y3="0.325128"
                                 z3="1.654947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.372504"
                                 y3="-1.421472"
                                 z3="-2.26292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.94509"
                                 y3="-0.864787"
                                 z3="-0.383686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.189769"
                                 y3="4.43536"
                                 z3="-0.358135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.159025"
                                 y3="4.198434"
                                 z3="1.425369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.278487"
                                 y3="5.432346"
                                 z3="0.70097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.3273999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.072407 0.000000 5.101936 7.546890 0.000000 5.031745 2.825940 4.835367 0.000000 4.593789 5.276386 2.331723 2.511653 0.000000 3.304228 2.807543 5.497837 2.302050 3.611923 0.000000 2.738532 6.350106 2.365416 4.148769 2.435408 3.788329 0.000000 4.082627 3.975771 3.571547 1.394879 1.368962 2.310605 2.774536 0.000000 2.789306 3.951113 4.109119 2.254025 2.431816 1.411085 2.424790 1.408038 0.000000 2.819724 8.867018 6.396258 7.748155 6.787533 6.118824 4.422714 6.641699 5.498500 0.000000 4.591556 1.803736 5.800971 1.432908 3.597696 1.334916 4.553587 2.245453 2.182192 7.404907 0.000000 6.445810 3.291244 5.394197 1.441271 3.144437 3.694104 5.259064 2.531322 3.656864 9.119800 2.588698 0.000000 1.808077 5.335229 3.578472 3.590205 2.785858 2.609829 1.342957 2.418942 1.432964 4.224026 3.600132 4.914844 0.000000 1.906176 7.868612 4.901922 6.427997 5.280294 5.063153 2.892970 5.236172 4.214701 1.536411 6.269122 7.751678 2.841423 0.000000 3.329993 9.089529 7.343148 8.264436 7.549619 6.460711 5.288882 7.263605 6.038317 1.546867 7.770744 9.662347 4.904874 2.594694 0.000000 4.067943 6.402537 1.259910 3.799721 1.459732 4.245509 1.400694 2.450038 2.850949 5.784265 4.625559 4.593283 2.406735 4.252446 6.657930 0.000000 7.355886 3.380003 6.427982 2.472876 4.249067 4.443519 6.317679 3.633888 4.627438 10.039429 3.231936 1.414795 5.917898 8.725953 10.651104 5.668961 0.000000 7.122852 4.374198 5.317987 2.466217 3.336349 4.659136 5.609198 3.150785 4.403000 9.692852 3.679427 1.416478 5.495078 8.257462 10.177037 4.735614 2.461005 0.000000 4.721072 10.343563 8.786028 9.706470 9.053377 7.798103 6.766932 8.743356 7.480858 2.567723 9.125577 11.121296 6.376896 3.958303 1.543561 8.141576 12.058720 11.684814 0.000000 8.715254 4.502287 7.264523 3.759262 5.241693 5.824277 7.486276 4.850408 5.958026 11.373835 4.583742 2.439242 7.210549 10.021503 11.995769 6.674470 1.411587 2.829950 13.423431 0.000000 8.519308 5.295577 6.297997 3.756506 4.530018 5.992684 6.896109 4.499159 5.785685 11.067519 4.912826 2.442541 6.866742 9.614560 11.578154 5.898249 2.833536 1.412005 13.089535 2.448510 0.000000 9.232212 5.350197 7.207655 4.261031 5.359353 6.484372 7.738759 5.202772 6.446813 11.843029 5.281381 2.819843 7.621618 10.421904 12.420544 6.774051 2.452138 2.450187 13.900482 1.414442 1.414204 0.000000 5.635831 1.885317 8.381067 4.164346 6.304101 2.943609 6.720120 4.935196 4.349136 8.254214 2.771171 4.999607 5.482772 7.537926 8.272840 7.145788 5.192985 6.051467 9.355033 6.367372 7.090917 7.229089 0.000000 2.974617 8.775811 6.886480 7.857382 7.098598 6.111508 4.842372 6.840430 5.639415 1.108573 7.405847 9.246814 4.484109 2.179763 2.186721 6.200876 10.038325 9.963344 2.803531 11.401354 11.332550 11.993958 8.061827 0.000000 3.792392 9.855840 6.597919 8.553078 7.334796 7.076791 4.908791 7.364438 6.330271 1.109858 8.329447 9.879895 4.974524 2.142891 2.176135 6.181978 10.814964 10.387793 2.783814 12.116357 11.734130 12.538210 9.321706 1.774382 0.000000 2.465038 8.122504 4.563577 6.505357 5.154550 5.346677 2.791785 5.257771 4.381271 2.208922 6.478888 7.765727 3.003404 1.101862 2.841658 4.038780 8.864889 8.087073 4.276231 10.103256 9.427954 10.357184 7.905661 3.115724 2.564123 0.000000 2.453706 8.037375 4.384143 6.372768 4.991141 5.260251 2.631083 5.120590 4.270868 2.211064 6.372014 7.624479 2.888074 1.101013 3.557780 3.864184 8.521683 8.158537 4.773213 9.781907 9.462973 10.206352 7.880513 2.558579 2.482651 1.783810 0.000000 3.706206 9.366060 7.128755 8.369212 7.490073 6.733391 5.249339 7.316495 6.195116 2.177075 7.990898 9.718147 5.028913 2.807408 1.108761 6.539798 10.810260 10.082552 2.183784 12.109204 11.466763 12.410529 8.667506 3.096232 2.527594 2.604986 3.809224 0.000000 2.883306 8.237620 7.420433 7.677974 7.282699 5.728421 5.210555 6.811254 5.508530 2.183446 7.041476 9.095394 4.566718 2.853672 1.107800 6.581549 10.055249 9.665909 2.181868 11.416052 11.077055 11.882612 7.306437 2.544367 3.093381 3.165106 3.879488 1.773567 0.000000 5.615966 5.673411 2.513481 2.849988 1.023738 4.423936 3.343896 2.113827 3.374846 7.747965 4.155995 2.989807 3.807911 6.228203 8.531456 2.124517 4.024725 2.897256 10.038414 4.785854 3.880876 4.726823 6.922255 8.070847 8.240873 6.051787 5.878081 8.430573 8.288523 0.000000 7.148008 3.055321 6.784752 2.696739 4.610921 4.210561 6.407711 3.831717 4.575949 9.820090 3.069482 2.177943 5.871112 8.596279 10.465732 5.934637 1.094516 3.449425 11.807580 2.184491 3.927935 3.447904 4.721073 9.701358 10.627422 8.868666 8.373311 10.735551 9.841455 4.561024 0.000000 6.726327 4.769878 4.834485 2.688230 3.038164 4.599717 5.135884 2.998471 4.174523 9.197446 3.849097 2.181612 5.108023 7.751361 9.602569 4.283021 3.450804 1.095685 11.129278 3.925100 2.183162 3.445660 6.250788 9.576865 9.862436 7.455850 7.729424 9.407742 9.128229 2.691099 4.349721 0.000000 4.844601 10.283875 9.189267 9.822279 9.324369 7.815809 7.085662 8.926862 7.614407 2.835117 9.150044 11.254819 6.585020 4.287359 2.197836 8.480753 12.087803 11.938728 1.106435 13.477228 13.343611 14.059506 9.197085 2.618050 3.149016 4.840430 4.987485 3.109485 2.547590 10.325936 11.739031 11.472068 0.000000 5.350555 10.667980 9.510490 10.201081 9.680680 8.240093 7.471531 9.305194 8.026274 3.532319 9.550811 11.612738 7.010242 4.786624 2.201783 8.833363 12.583624 12.134783 1.105252 13.943388 13.542348 14.388629 9.578934 3.821228 3.800127 4.965740 5.696907 2.531080 2.528397 10.667473 12.357441 11.538912 1.786707 0.000000 5.381213 11.217057 8.956804 10.378368 9.491514 8.587496 7.117405 9.323847 8.131317 2.831843 9.907149 11.770439 6.918703 4.258922 2.199079 8.451262 12.730236 12.284036 1.106615 14.076466 13.674363 14.514801 10.321238 3.161831 2.592323 4.494147 4.935153 2.550651 3.108705 10.444321 12.506309 11.700413 1.786490 1.787098 0.000000 9.486607 4.999278 8.157817 4.640820 6.172126 6.552218 8.357443 5.751501 6.783739 12.138616 5.309171 3.430702 8.044420 10.825472 12.797567 7.576557 2.171236 3.924869 14.189825 1.094920 3.441538 2.180085 6.807148 12.089509 12.889486 10.979619 10.547099 12.973534 12.201504 5.728694 2.511211 5.019962 14.178695 14.728772 14.856056 0.000000 9.164829 6.224431 6.582701 4.636012 5.076799 6.814703 7.402919 5.220611 6.513150 11.625504 5.806008 3.434291 7.491765 10.149880 12.094718 6.333586 3.928487 2.172592 13.624004 3.442153 1.094956 2.180781 7.972366 11.974704 12.246605 9.856327 10.019007 11.891243 11.632158 4.350456 5.022881 2.509696 13.951874 14.047278 14.173385 4.348537 0.000000 10.319194 6.309959 8.069613 5.355998 6.350375 7.573691 8.757596 6.275376 7.536257 12.911832 6.356627 3.914816 8.692250 11.478292 13.498640 7.733444 3.443009 3.441661 14.983920 2.179637 2.179324 1.094973 8.193125 13.069112 13.588230 11.393067 11.239973 13.470361 12.968864 5.642604 4.352450 4.350454 15.150182 15.470996 15.587924 2.511866 2.512857 0.000000 5.200668 2.475065 8.191720 4.294901 6.224059 2.825779 6.431117 4.884099 4.163454 7.767548 2.930308 5.252123 5.175618 7.084787 7.626395 6.952217 5.707908 6.133257 8.720683 6.898097 7.262142 7.598401 1.098333 7.682901 8.846139 7.356290 7.557992 7.939573 6.627572 6.907757 5.395255 6.140907 8.653292 8.860807 9.704053 7.464273 8.049312 8.586418 0.000000 5.168633 2.476096 8.226043 4.328697 6.264352 2.800905 6.445162 4.920221 4.172443 7.688404 2.927555 5.304146 5.175986 7.054305 7.817119 6.982039 5.434296 6.481632 8.838156 6.695074 7.572757 7.666796 1.098298 7.374757 8.749111 7.558585 7.334265 8.329240 6.883096 6.953299 4.804913 6.703477 8.580410 9.143056 9.788802 7.084320 8.506891 8.657919 1.799434 0.000000 6.683390 2.420602 9.439251 5.056640 7.314135 4.036859 7.818319 5.948660 5.437810 9.238347 3.730522 5.704808 6.583268 8.589247 9.189144 8.213276 5.722758 6.731648 10.196251 6.759441 7.639346 7.652437 1.100597 9.006335 10.319039 8.967432 8.948938 9.603674 8.186076 7.873633 5.217583 7.004813 9.994645 10.360112 11.195417 7.078746 8.515894 8.540536 1.816862 1.816725 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3939102 0.1062230 0.0861785</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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 83156 LenC2= 13208 LenP2D= 39731.</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= 282 RedAO= T EigKep= 8.90D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41.</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">-1708.97333424927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.17411688458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.799217364682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.04778983032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.873672945736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.21019911871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162409288393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.45065668559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240457566873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.47713096026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026474274673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48887400313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011743042868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48956088928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000686886153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48968825003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127360755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48972119657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032946533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48972496871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003772145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964859289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076375823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964847786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964890830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964914580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964919078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964919340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964919357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964919362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.48964919360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1709.48964919</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.703832240250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.242844630355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.717093824037e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260588 IEndB=      260588 NGot=   939524096 MDV=   143118853</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118853 LenY=   143038888</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.86775988e+00 1.56725619e+00 1.95777816e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 16 8 7 7 7 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005217652 0.033875947 0.006123246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038067320 0.008623025 0.000346331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808502 -0.078366633 -0.014041502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010885111 -0.003181342 -0.000206089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005268130 0.023648674 0.005079805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999187 0.003360891 0.000479755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005294297 -0.019426993 -0.003973185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012152908 0.008485342 0.000952120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021199669 -0.007461777 -0.002295536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010985216 -0.003191972 0.001840835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013388866 -0.022509587 -0.002201577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013342842 0.002197715 0.001229868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018837018 -0.002390902 -0.001242592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005950513 -0.027131014 0.000597613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213165 0.002656054 -0.002308810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007321914 0.065432537 0.011665661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659159 0.002813967 0.005954627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005199184 -0.001361753 -0.003226308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003118144 0.003818252 -0.003330366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006746464 0.003826491 0.008468614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004856545 -0.006280077 -0.009228613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011161705 -0.002418244 -0.001393842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027214853 0.016527404 0.002791469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796286 0.000193536 -0.000852149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276760 0.000664352 -0.002425320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021613 0.003405971 0.001986237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216487 0.004643202 -0.000938209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011526 -0.001662289 0.000548763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323825 -0.000583491 0.001165356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000994979 -0.005837934 -0.001042187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825655 0.000234186 0.000817420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024638 0.000213019 -0.002268263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000776654 0.003367401 0.005844875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262090 0.003907664 -0.004523504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004087618 -0.005571284 0.000780558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735964 0.000601020 0.002177809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015035 -0.001276050 -0.002443166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485477 -0.000713200 -0.000311096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726813 -0.001329261 -0.001917932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908185 -0.001923769 0.001329381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004458805 0.000120923 -0.000010097</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078366633</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012591921</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50701784848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702729986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009451375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702726330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702733944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702735056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702735203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702735229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702735228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1709.50702735</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.702982271540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.201942559663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.697112197882e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260588 IEndB=      260588 NGot=   939524096 MDV=   143118853</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118853 LenY=   143038888</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-88.117774 -88.091874 -18.728996 -14.095219 -14.064376 -14.013833 -13.996053 -10.024900 -10.009377 -10.004346 -9.986762 -9.985768 -9.948231 -9.943052 -9.940979 -9.939589 -9.938631 -9.937222 -9.932931 -9.918066 -9.896956 -9.888673 -9.879016 -7.718836 -7.693089 -5.742394 -5.736811 -5.727849 -5.715984 -5.710532 -5.703532 -0.981393 -0.955193 -0.885574 -0.865494 -0.838755 -0.800291 -0.757816 -0.737751 -0.713934 -0.710815 -0.705850 -0.686649 -0.647650 -0.627266 -0.611102 -0.596647 -0.582027 -0.579969 -0.551317 -0.546175 -0.532326 -0.511988 -0.501571 -0.481055 -0.470897 -0.454132 -0.449252 -0.425511 -0.423482 -0.414121 -0.411243 -0.407502 -0.395654 -0.393305 -0.381554 -0.378983 -0.372313 -0.367896 -0.359705 -0.353382 -0.349347 -0.338971 -0.333552 -0.328191 -0.321464 -0.316187 -0.300960 -0.296347 -0.294282 -0.282874 -0.279056 -0.271106 -0.260136 -0.249598 -0.240878 -0.235773 -0.216726 -0.210157 -0.204698 -0.185414 -0.080432 -0.073783 -0.072451 -0.029949 -0.017080 -0.007588 0.005028 0.006899 0.034411 0.049459 0.063694 0.068715 0.084017 0.095640 0.097272 0.105562 0.107548 0.114529 0.115636 0.123689 0.126946 0.130924 0.137624 0.141750 0.144808 0.154085 0.158023 0.160347 0.165910 0.175174 0.179400 0.183374 0.184334 0.192123 0.200405 0.207262 0.211570 0.213952 0.218314 0.230753 0.234389 0.237478 0.240066 0.241852 0.246798 0.254642 0.257580 0.264690 0.268629 0.270979 0.276591 0.286369 0.291458 0.296350 0.298190 0.301547 0.309178 0.315115 0.318413 0.322614 0.325093 0.328930 0.339421 0.341298 0.346246 0.347394 0.353491 0.359366 0.360591 0.366375 0.368725 0.375009 0.386071 0.391808 0.401587 0.410570 0.417865 0.422718 0.429380 0.433916 0.434668 0.444479 0.451314 0.460365 0.467601 0.478592 0.486812 0.494542 0.508285 0.521845 0.532621 0.541585 0.557166 0.562569 0.569813 0.576479 0.587501 0.594054 0.604041 0.614107 0.620769 0.626999 0.633020 0.637526 0.653814 0.670887 0.687088 0.701239 0.717765 0.741327 0.762896 0.767821 0.780166 0.790177 0.810056 0.829912 0.833673 0.843205 0.862708 0.875462 0.878583 0.887208 0.899158 0.915825 0.924894 0.931269 0.945111 0.951129 0.972665 0.989766 0.992602 1.010732 1.013469 1.025717 1.051315 1.065430 1.068508 1.076317 1.085942 1.093889 1.103870 1.111119 1.125908 1.127473 1.143387 1.155226 1.178091 1.190972 1.205081 1.224092 1.230406 1.276225 1.308061 1.389159 1.401892 1.457033 1.464861 1.482354 1.529052 1.672328 5.109258 5.124542 5.133842 5.165525 5.212193 5.322747 7.412443 7.517508 22.274726 22.372031 22.423983 22.461226 22.498435 22.500414 22.527709 22.535862 22.585658 22.592107 22.599096 22.638239 22.647266 22.669022 22.724144 22.737917 31.460623 31.492896 31.548484 31.559378 41.553046 191.667701 191.785982</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">121.096066 121.095954 29.117574 22.044517 22.044098 22.046330 22.045095 15.959000 15.953376 15.955425 15.956529 15.954857 15.951439 15.954507 15.954540 15.955868 15.955850 15.956124 15.956266 15.957065 15.958078 15.958997 15.957775 18.392747 18.392519 17.452376 17.460825 17.473478 17.452438 17.461365 17.471462 1.831898 2.282043 2.221922 1.918596 1.997843 1.663833 1.935884 1.653815 1.822058 1.614081 1.754453 1.754015 1.538260 1.649194 1.713118 1.730669 1.765049 1.607910 1.621519 1.881433 1.409134 1.319813 1.694931 1.326284 1.701471 1.264088 1.582172 1.295229 1.236556 1.335254 1.323661 1.196721 1.154211 1.112342 1.169254 1.197265 1.415328 1.310493 1.071399 2.167512 1.408625 1.357855 1.329868 1.528556 1.265206 1.869905 1.526878 1.330131 1.373698 1.271366 1.360729 1.455253 1.155002 1.825880 1.713629 1.843957 2.082953 2.366349 1.933585 1.908463 1.630244 1.799864 1.427674 2.060372 1.975202 2.143239 1.948523 2.585692 2.440917 1.471679 1.765924 1.536970 2.262120 1.252538 1.637376 1.309852 1.238845 1.278896 1.212264 1.332644 1.188751 1.406938 2.101921 1.923322 1.179283 1.157182 0.991400 1.375813 1.233892 1.544666 1.639727 1.083844 1.586468 1.353121 1.558438 1.238410 1.236362 1.342093 1.216336 1.497951 1.524975 1.525843 1.465469 1.371797 1.438187 1.295608 1.577453 1.667585 1.435322 1.393695 1.364373 1.401971 1.535632 1.511111 1.396651 1.469056 2.025942 1.943821 1.684242 1.810378 1.353295 1.826359 1.806278 1.512915 1.781153 1.606092 1.701418 1.645218 1.638119 1.757360 2.057231 2.147390 1.765479 1.753192 1.833534 2.118848 1.848521 2.016188 2.046783 2.400397 1.772488 2.634221 2.189624 2.356312 2.401404 2.325777 2.541910 2.574605 2.567792 2.942590 2.150423 1.892441 2.547403 2.522292 2.828910 2.358114 2.542247 2.790152 2.405072 2.147716 2.121289 2.345561 2.272433 2.259987 2.526592 2.739305 2.484920 2.221864 2.493600 2.436172 2.533100 2.543830 2.487516 2.625221 2.598124 2.649287 2.732829 2.704445 2.797109 2.964939 2.836978 2.852718 2.912366 2.832829 2.852414 2.916548 2.897255 2.917590 2.909711 2.979850 2.961422 3.011834 2.900946 2.849560 2.660742 2.721425 2.642626 2.699560 2.716407 2.780221 2.754697 2.586126 2.708479 2.700046 2.798439 2.944888 2.746591 2.808861 2.799349 2.678700 2.664154 2.735349 3.013599 3.767003 2.732081 3.210549 3.846166 3.869507 4.319771 5.114466 13.846580 13.877374 13.841609 13.874027 13.875712 13.871041 29.772605 29.817128 57.406913 57.404116 57.399529 57.399733 57.407827 57.414041 57.405947 57.392566 57.405023 57.405634 57.392850 57.396333 57.388966 57.371526 57.395138 57.381801 80.074831 80.070079 80.070056 80.068446 105.845999 495.236698 495.358512</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.702982271540D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4459.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T14:21:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O N N N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.304551 0.319687 -0.182926 -0.282280 -0.439337 0.020337 0.006133 0.264477 0.111004 -0.376369 -0.261487 0.410773 -0.435156 -0.662348 -0.334112 -0.023429 -0.353325 -0.406408 -0.696278 -0.204807 -0.205215 -0.237508 -0.841213 0.215051 0.211397 0.277311 0.295219 0.197742 0.218770 0.340639 0.277099 0.276832 0.213946 0.220885 0.210820 0.241312 0.242420 0.242421 0.286746 0.288224 0.248402</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="86">-14.01383 -13.99605 -10.02490 -10.00938 -10.00435 -9.98676 -9.98577 -9.94823 -9.94305 -9.94098 -9.93959 -9.93863 -9.93722 -9.93293 -9.91807 -9.89696 -9.88867 -9.87902 -7.71884 -7.69309 -5.74239 -5.73681 -5.72785 -5.71598 -5.71053 -5.70353 -0.98139 -0.95519 -0.88557 -0.86549 -0.83876 -0.80029 -0.75782 -0.73775 -0.71393 -0.71082 -0.70585 -0.68665 -0.64765 -0.62727 -0.61110 -0.59665 -0.58203 -0.57997 -0.55132 -0.54618 -0.53233 -0.51199 -0.50157 -0.48105 -0.47090 -0.45413 -0.44925 -0.42551 -0.42348 -0.41412 -0.41124 -0.40750 -0.39565 -0.39330 -0.38155 -0.37898 -0.37231 -0.36790 -0.35971 -0.35338 -0.34935 -0.33897 -0.33355 -0.32819 -0.32146 -0.31619 -0.30096 -0.29635 -0.29428 -0.28287 -0.27906 -0.27111 -0.26014 -0.24960 -0.24088 -0.23577 -0.21673 -0.21016 -0.20470 -0.18541</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.08043 -0.07378 -0.07245 -0.02995 -0.01708 -0.00759 0.00503 0.00690 0.03441 0.04946 0.06369 0.06872 0.08402 0.09564 0.09727 0.10556 0.10755 0.11453 0.11564 0.12369 0.12695 0.13092 0.13762 0.14175 0.14481 0.15409 0.15802 0.16035 0.16591 0.17517 0.17940 0.18337 0.18433 0.19212 0.20041 0.20726 0.21157 0.21395 0.21831 0.23075 0.23439 0.23748 0.24007 0.24185 0.24680 0.25464 0.25758 0.26469 0.26863 0.27098 0.27659 0.28637 0.29146 0.29635 0.29819 0.30155 0.30918 0.31511 0.31841 0.32261 0.32509 0.32893 0.33942 0.34130 0.34625 0.34739 0.35349 0.35937 0.36059 0.36637 0.36872 0.37501 0.38607 0.39181 0.40159 0.41057 0.41787 0.42272 0.42938 0.43392 0.43467 0.44448 0.45131 0.46037 0.46760 0.47859 0.48681 0.49454 0.50829 0.52184 0.53262 0.54159 0.55717 0.56257 0.56981 0.57648 0.58750 0.59405 0.60404 0.61411 0.62077 0.62700 0.63302 0.63753 0.65381 0.67089 0.68709 0.70124 0.71776 0.74133 0.76290 0.76782 0.78017 0.79018 0.81006 0.82991 0.83367 0.84320 0.86271 0.87546 0.87858 0.88721 0.89916 0.91583 0.92489 0.93127 0.94511 0.95113 0.97266 0.98977 0.99260 1.01073 1.01347 1.02572 1.05131 1.06543 1.06851 1.07632 1.08594 1.09389 1.10387 1.11112 1.12591 1.12747 1.14339 1.15523 1.17809 1.19097 1.20508 1.22409 1.23041 1.27622 1.30806 1.38916 1.40189 1.45703 1.46486 1.48235 1.52905 1.67233 5.10926 5.12454 5.13384 5.16553 5.21219 5.32275 7.41244 7.51751 22.27473 22.37203 22.42398 22.46123 22.49843 22.50041 22.52771 22.53586 22.58566 22.59211 22.59910 22.63824 22.64727 22.66902 22.72414 22.73792 31.46062 31.49290 31.54848 31.55938 41.55305 191.66770 191.78598</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">0.74107 1.22730 0.97850 1.00687 1.08498 0.85923 1.78888 1.79728 1.80857 0.21204 0.21093 0.20959 0.58084 0.68639 0.82491 0.30524 0.55471 0.88729 0.74106 1.22732 0.97814 1.00700 1.09174 0.81969 1.79594 1.78812 1.81100 0.21101 0.21222 0.20913 0.67127 0.57120 0.85775 0.53264 0.28562 0.93202 1.13252 0.85919 0.97563 0.84717 1.30411 1.02666 1.04723 0.43452 0.21989 0.38307 1.15916 0.83099 0.82044 0.74731 0.97468 0.96562 1.15618 0.10730 0.08181 0.42805 1.15917 0.83107 0.82916 0.73394 0.99508 0.96756 1.15476 0.20635 0.09623 0.44680 1.15977 0.83027 0.88294 0.77323 0.98941 1.02112 0.90750 -0.00657 0.13691 0.29272 1.15964 0.83041 0.87326 0.74782 1.08410 0.95753 0.91646 0.19944 -0.08097 0.30375 1.17425 0.81407 0.76597 0.18942 0.88707 0.85959 0.85223 0.03196 -0.03184 0.17786 1.17416 0.81400 0.74949 0.36641 0.90919 0.84234 0.89964 -0.17134 0.06392 0.22875 1.17429 0.81424 0.72200 0.62710 0.85717 0.89924 0.90091 0.06754 0.15367 0.14646 1.17438 0.81413 0.76594 0.51828 0.87094 0.81735 0.86431 0.13210 0.02975 0.24240 1.17436 0.81411 0.76003 0.34720 0.79773 0.85419 0.92818 -0.10181 0.16618 -0.13966 1.17442 0.81389 0.74563 0.73540 0.90086 0.88872 0.76366 0.10463 0.04901 0.24168 1.17438 0.81413 0.72435 0.77680 0.82517 0.83878 0.96156 0.07556 0.13089 0.30648 1.17430 0.81432 0.72532 0.60310 0.87134 0.89450 0.88640 0.07112 0.14477 0.14817 1.17450 0.81427 0.78897 0.21586 0.82358 0.87323 0.79248 0.29073 0.07282 0.17600 1.17439 0.81405 0.75549 0.54437 0.91496 0.80119 0.89866 0.04490 0.22579 0.17375 1.17438 0.81405 0.75266 0.55022 0.92638 0.80180 0.89043 0.10693 0.22153 0.15734 1.17426 0.81438 0.72499 0.68527 0.87130 0.91344 0.91543 0.14187 0.21875 0.22501 1.17442 0.81414 0.75766 0.52913 0.91526 0.78454 0.90257 0.04524 0.18048 0.09875 1.17442 0.81414 0.75714 0.53099 0.90416 0.79121 0.90689 -0.01076 0.21677 0.12052 1.17443 0.81416 0.75743 0.53905 0.93711 0.78415 0.87883 0.14272 0.18666 0.01869 1.17430 0.81431 0.73012 0.81654 0.85565 0.85723 0.97388 0.14319 0.17740 0.25882 0.51116 0.27953 0.51080 0.28075 0.50821 0.21542 0.50752 0.19518 0.51341 0.28999 0.51329 0.27327 0.48307 0.16781 0.51123 0.21636 0.51250 0.21567 0.51064 0.27888 0.51108 0.27069 0.51063 0.28210 0.51434 0.24643 0.51423 0.24511 0.51439 0.24525 0.50460 0.20645 0.50447 0.20494 0.50569 0.25502</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O N N N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.235379 0.257104 -0.229992 -0.271534 -0.420118 0.012703 0.008571 0.279443 0.123429 -0.362623 -0.229564 0.399482 -0.417915 -0.628105 -0.333349 -0.022446 -0.347547 -0.395733 -0.684705 -0.202201 -0.205480 -0.233233 -0.801444 0.209311 0.208450 0.276370 0.297294 0.196599 0.213441 0.349120 0.272412 0.271826 0.210485 0.218236 0.207267 0.239229 0.240656 0.240357 0.288951 0.290586 0.239289</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.96499425e+00 1.52370560e+00 1.97420607e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.9945 3.8729 0.5018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3400</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.3271 -162.9179 -146.3911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9212 0.7235 1.1241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.5517 -21.0392 -4.5124 7.9212 0.7235 1.1241</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.8561 34.1640 49.5041 -51.7106 -89.2412 16.0233 -42.9146 -44.0337 42.6331 -25.2390</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11436.8558 -3172.0597 -509.7499 181.5641 110.3815 116.2176 -258.7195 179.9103 -219.0639 -2729.6701 -2139.3248 -623.2845 8.8332 75.3169 54.2471</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1709.5070274</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.764E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.417E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.997027,-15.6421426,-3.3548844,5.8892283,0.5379355,0.8357278</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18N4O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9649942 1.5237056 0.1974206</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="3.26373336"
                        y3="0.57049986"
                        z3="0.06979076">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000040730 -0.000004579 -0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005125 0.000030482 0.000004750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015243 -0.000027610 0.000001005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023828 0.000016818 0.000015686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017531 -0.000016390 0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026977 0.000005356 0.000022558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017158 0.000012544 0.000002334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000057 -0.000018384 -0.000003558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042869 -0.000002736 -0.000010583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012843 0.000000293 0.000007247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000029942 -0.000035032 -0.000027650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006662 0.000000555 0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048237 -0.000027329 -0.000006771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015810 0.000027644 0.000012884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000654 0.000005432 -0.000004555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000046221 0.000056167 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007878 -0.000001154 -0.000004311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009803 -0.000005088 -0.000000910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001359 0.000001569 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005084 -0.000002881 -0.000006356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007295 0.000002330 0.000008983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008079 -0.000000986 0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028272 -0.000025841 -0.000003042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004577 0.000000644 -0.000011239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001743 -0.000003683 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010050 0.000001557 -0.000003358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001943 -0.000002017 -0.000001405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001891 -0.000000427 0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001914 0.000003424 0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002400 0.000000737 0.000000971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000687 -0.000001668 0.000000304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002030 -0.000001032 0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000354 -0.000000555 -0.000006017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004161 -0.000000800 0.000003132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005485 0.000008676 -0.000001324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001998 -0.000002475 -0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001315 -0.000000755 0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003177 -0.000001792 0.000000445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001077 0.000003260 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001691 0.000003480 0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001053 0.000002244 0.000000274</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.19412861"
                        y3="3.20930859"
                        z3="0.41986702"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.59913819"
                        y3="-3.71093827"
                        z3="-0.70414029"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.76557363"
                        y3="0.45316136"
                        z3="-0.03392782"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.65971468"
                        y3="-1.77073305"
                        z3="-0.40778606"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.15886083"
                        y3="1.69105246"
                        z3="0.21828402"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.77358971"
                        y3="-1.68872327"
                        z3="-0.34846728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68860551"
                        y3="-0.42015074"
                        z3="-0.18608733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48561941"
                        y3="0.34041649"
                        z3="-0.0270151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94318262"
                        y3="-0.30341754"
                        z3="0.15731776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17530567"
                        y3="1.73538769"
                        z3="0.21245641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16270864"
                        y3="0.11179491"
                        z3="-0.12744504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72888241"
                        y3="-0.36570083"
                        z3="-0.12231223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.52996583"
                        y3="-0.84268482"
                        z3="-0.11206689"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.45064484"
                        y3="0.72182238"
                        z3="-0.88391382"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.61944626"
                        y3="-2.46818671"
                        z3="-0.49791525"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.03929797"
                        y3="0.42517913"
                        z3="0.93793154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6385058"
                        y3="-0.55094978"
                        z3="-1.28537263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.89702649"
                        y3="1.18031573"
                        z3="-0.60046386"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.40401108"
                        y3="0.0795672"
                        z3="0.83454672"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.00182437"
                        y3="-0.90885107"
                        z3="-1.36919459"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.88699274"
                        y3="-0.59209355"
                        z3="-0.3127318"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.78787693"
                        y3="4.45688333"
                        z3="0.5628106"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.99216796"
                        y3="0.1381174"
                        z3="1.17298545"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.6284718"
                        y3="-1.17640177"
                        z3="0.16522163"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41702086"
                        y3="-1.24757833"
                        z3="-1.13059727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.22581697"
                        y3="-1.62289987"
                        z3="0.60276693"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.39213669"
                        y3="0.26943515"
                        z3="-1.89449457"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.77682371"
                        y3="1.6010262"
                        z3="-0.8976012"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.50148961"
                        y3="-2.34511151"
                        z3="-0.50547628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.65462863"
                        y3="0.92687841"
                        z3="1.83140411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.95681054"
                        y3="-0.7566107"
                        z3="-2.11815106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.97267135"
                        y3="1.66220891"
                        z3="0.39264049"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.24423761"
                        y3="1.90839186"
                        z3="-1.35606451"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.59589411"
                        y3="0.32237501"
                        z3="-0.61134474"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.08628232"
                        y3="0.32512826"
                        z3="1.65494669"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.37250354"
                        y3="-1.42147234"
                        z3="-2.26292037"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.94509027"
                        y3="-0.86478653"
                        z3="-0.38368565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.18976935"
                        y3="4.43535997"
                        z3="-0.35813464"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15902455"
                        y3="4.19843407"
                        z3="1.42536851"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.27848656"
                        y3="5.43234629"
                        z3="0.70096967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.3273999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234499</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18N4OS2)]</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="3.26373"
                        y3="0.5705"
                        z3="0.06979"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.19413"
                        y3="3.20931"
                        z3="0.41987"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.59914"
                        y3="-3.71094"
                        z3="-0.70414"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.76557"
                        y3="0.45316"
                        z3="-0.03393"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.65972"
                        y3="-1.77073"
                        z3="-0.40779"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.15886"
                        y3="1.69105"
                        z3="0.21828"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.77359"
                        y3="-1.68872"
                        z3="-0.34847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68861"
                        y3="-0.42015"
                        z3="-0.18609"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48562"
                        y3="0.34042"
                        z3="-0.02702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94318"
                        y3="-0.30342"
                        z3="0.15732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17531"
                        y3="1.73539"
                        z3="0.21246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16271"
                        y3="0.1118"
                        z3="-0.12745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72888"
                        y3="-0.3657"
                        z3="-0.12231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.52997"
                        y3="-0.84269"
                        z3="-0.11207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.45064"
                        y3="0.72182"
                        z3="-0.88391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.61945"
                        y3="-2.46819"
                        z3="-0.49792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0393"
                        y3="0.42518"
                        z3="0.93793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.63851"
                        y3="-0.55095"
                        z3="-1.28537"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.89703"
                        y3="1.18032"
                        z3="-0.60046"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.40401"
                        y3="0.07957"
                        z3="0.83455"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.00182"
                        y3="-0.90885"
                        z3="-1.3692"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.88699"
                        y3="-0.59209"
                        z3="-0.31273"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.78788"
                        y3="4.45688"
                        z3="0.56281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.99217"
                        y3="0.13812"
                        z3="1.17299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.62847"
                        y3="-1.1764"
                        z3="0.16522"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41702"
                        y3="-1.24758"
                        z3="-1.1306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.22582"
                        y3="-1.6229"
                        z3="0.60277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.39214"
                        y3="0.26944"
                        z3="-1.8945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.77682"
                        y3="1.60103"
                        z3="-0.8976"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.50149"
                        y3="-2.34511"
                        z3="-0.50548"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.65463"
                        y3="0.92688"
                        z3="1.8314"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.95681"
                        y3="-0.75661"
                        z3="-2.11815"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.97267"
                        y3="1.66221"
                        z3="0.39264"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.24424"
                        y3="1.90839"
                        z3="-1.35607"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.59589"
                        y3="0.32238"
                        z3="-0.61135"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.08628"
                        y3="0.32513"
                        z3="1.65495"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.3725"
                        y3="-1.42147"
                        z3="-2.26292"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.94509"
                        y3="-0.86479"
                        z3="-0.38369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.18977"
                        y3="4.43536"
                        z3="-0.35814"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15903"
                        y3="4.19843"
                        z3="1.42537"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.27849"
                        y3="5.43235"
                        z3="0.70097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C16H18N4OS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.3273999999998</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/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/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-26573.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=000234499-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234499</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 32 16 14 14 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 2 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000265 0.000052 0.111273 0.026790</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">-2.221255e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2092.3410127710</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="3.263733"
                                 y3="0.5705"
                                 z3="0.069791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.194129"
                                 y3="3.209309"
                                 z3="0.419867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.599138"
                                 y3="-3.710938"
                                 z3="-0.70414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.765574"
                                 y3="0.453161"
                                 z3="-0.033928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.659715"
                                 y3="-1.770733"
                                 z3="-0.407786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.158861"
                                 y3="1.691052"
                                 z3="0.218284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.77359"
                                 y3="-1.688723"
                                 z3="-0.348467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.688606"
                                 y3="-0.420151"
                                 z3="-0.186087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.485619"
                                 y3="0.340416"
                                 z3="-0.027015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.943183"
                                 y3="-0.303418"
                                 z3="0.157318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.175306"
                                 y3="1.735388"
                                 z3="0.212456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.162709"
                                 y3="0.111795"
                                 z3="-0.127445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.728882"
                                 y3="-0.365701"
                                 z3="-0.122312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.529966"
                                 y3="-0.842685"
                                 z3="-0.112067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.450645"
                                 y3="0.721822"
                                 z3="-0.883914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.619446"
                                 y3="-2.468187"
                                 z3="-0.497915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.039298"
                                 y3="0.425179"
                                 z3="0.937932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.638506"
                                 y3="-0.55095"
                                 z3="-1.285373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.897026"
                                 y3="1.180316"
                                 z3="-0.600464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.404011"
                                 y3="0.079567"
                                 z3="0.834547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.001824"
                                 y3="-0.908851"
                                 z3="-1.369195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.886993"
                                 y3="-0.592094"
                                 z3="-0.312732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.787877"
                                 y3="4.456883"
                                 z3="0.562811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.992168"
                                 y3="0.138117"
                                 z3="1.172985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.628472"
                                 y3="-1.176402"
                                 z3="0.165222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.417021"
                                 y3="-1.247578"
                                 z3="-1.130597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.225817"
                                 y3="-1.6229"
                                 z3="0.602767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.392137"
                                 y3="0.269435"
                                 z3="-1.894495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.776824"
                                 y3="1.601026"
                                 z3="-0.897601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.50149"
                                 y3="-2.345112"
                                 z3="-0.505476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.654629"
                                 y3="0.926878"
                                 z3="1.831404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.956811"
                                 y3="-0.756611"
                                 z3="-2.118151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.972671"
                                 y3="1.662209"
                                 z3="0.39264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.244238"
                                 y3="1.908392"
                                 z3="-1.356065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.595894"
                                 y3="0.322375"
                                 z3="-0.611345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.086282"
                                 y3="0.325128"
                                 z3="1.654947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.372504"
                                 y3="-1.421472"
                                 z3="-2.26292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.94509"
                                 y3="-0.864787"
                                 z3="-0.383686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.189769"
                                 y3="4.43536"
                                 z3="-0.358135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.159025"
                                 y3="4.198434"
                                 z3="1.425369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.278487"
                                 y3="5.432346"
                                 z3="0.70097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.3273999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18N4OS2</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="-3.052295"
                                 y3="0.421558"
                                 z3="-0.202785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.476919"
                                 y3="2.91826"
                                 z3="0.058752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.517027"
                                 y3="-4.005719"
                                 z3="-0.165645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.967802"
                                 y3="0.139389"
                                 z3="-0.00921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.797247"
                                 y3="-2.081885"
                                 z3="-0.073575">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.082332"
                                 y3="1.458579"
                                 z3="-0.073859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
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                                 z3="-0.171594">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.865722"
                                 y3="-0.714963"
                                 z3="-0.043685">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="0.096063"
                                 z3="-0.087263">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.749185"
                                 y3="-0.342556"
                                 z3="-0.508986">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.461844"
                                 z3="-0.030014">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.352938"
                                 y3="-0.254252"
                                 z3="0.051659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
                                 x3="-1.547005"
                                 y3="-0.578712"
                                 z3="-0.15077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.357721"
                                 y3="-0.963229"
                                 z3="-0.311116">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.259479"
                                 y3="0.490159"
                                 z3="0.690591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.500819"
                                 y3="-2.746148"
                                 z3="-0.141384">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.265984"
                                 y3="0.222179"
                                 z3="-0.918397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.78014"
                                 y3="-1.13069"
                                 z3="1.079164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.685702"
                                 y3="1.034988"
                                 z3="0.46337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.618344"
                                 y3="-0.17648"
                                 z3="-0.849335">
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                              </property>
                           </atom>
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                                 id="a21"
                                 x3="5.131339"
                                 y3="-1.53782"
                                 z3="1.126717">
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="6.052797"
                                 y3="-1.059951"
                                 z3="0.166233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="1.106515"
                                 y3="4.211803"
                                 z3="0.114923">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-5.759265"
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                                 z3="-1.427549">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-6.455446"
                                 y3="-1.178927"
                                 z3="-0.691911">
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.282894"
                                 y3="-1.550163"
                                 z3="0.618404">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.053491"
                                 y3="-1.608656"
                                 z3="-1.149626">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.240012"
                                 y3="-0.140402"
                                 z3="1.602383">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.564682"
                                 y3="1.331926"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="1.621509"
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                           </atom>
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                                 id="a34"
                                 x3="-8.035379"
                                 y3="1.623007"
                                 z3="1.331439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.405676"
                                 y3="0.210375"
                                 z3="0.301355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.328789"
                                 y3="0.19435"
                                 z3="-1.595394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.464482"
                                 y3="-2.215458"
                                 z3="1.919655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.101452"
                                 y3="-1.372014"
                                 z3="0.209868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.48297"
                                 y3="4.040352"
                                 z3="1.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.495389"
                                 y3="4.133544"
                                 z3="-0.794284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.624788"
                                 y3="5.181245"
                                 z3="0.168664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N4OS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.3273999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N4OS2/c1-3-4-10-23-14-12-13(18-15(21)19-14)20(16(17-12)22-2)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,15,10,22,20,21,17,18,14,12,9,8,13,16,11,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:41SSO1NNN2N2C3C3CC3C3C3CCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;;s2s4s6;s4;s1s7s9;s1s10;s10;s3s5s7;s12;s12;s15;s17;s18;s20s21;s2;s10;s10;s14;s14;s15;s15;s5;s17;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3939102 0.1062230 0.0861785</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= 16653 NPrTT= 83156 LenC2= 13208 LenP2D= 39731.</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= 282 RedAO= T EigKep= 8.90D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41.</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">-1708.99346325062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.92208848148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.071374769132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.93156567645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.009477194968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.44091553595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.509349859503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.43517488599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005740649967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.47349682046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038321934471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50664069168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033143871226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50695754194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316850254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50702888433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071342392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50705491213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026027795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706170815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006796022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50705837805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003330102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706249460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004116553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706239794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706255040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706255488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706255524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706255533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.50706255533</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">-1709.50706256</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.702982002342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.201941890428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.697111812760e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807738160.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261052 IEndB=      261052 NGot=   939524096 MDV=   143118389</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118389 LenY=   143038424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523400 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=807489451.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 7.37D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.09D+02 4.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.33D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.07D-03 3.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.69D-07 4.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.44D-11 5.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.12D-15 7.86D-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 606 with 126 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 261.48 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">376.749 -1.416 268.595 0.916 -12.144 139.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">613.847 -0.562 563.883 -0.684 -42.185 249.985</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">PT3949.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T14:37:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-88.11779 -88.09188 -18.72899 -14.09523 -14.06437 -14.01383 -13.99605 -10.02490 -10.00937 -10.00434 -9.98678 -9.98577 -9.94823 -9.94306 -9.94098 -9.93959 -9.93864 -9.93723 -9.93294 -9.91806 -9.89695 -9.88867 -9.87901 -7.71885 -7.69309 -5.74241 -5.73682 -5.72786 -5.71599 -5.71053 -5.70353 -0.98139 -0.95519 -0.88557 -0.86549 -0.83875 -0.80030 -0.75782 -0.73775 -0.71394 -0.71082 -0.70585 -0.68665 -0.64765 -0.62727 -0.61110 -0.59665 -0.58203 -0.57997 -0.55132 -0.54618 -0.53233 -0.51199 -0.50157 -0.48106 -0.47090 -0.45413 -0.44925 -0.42551 -0.42348 -0.41412 -0.41124 -0.40750 -0.39565 -0.39331 -0.38155 -0.37898 -0.37232 -0.36789 -0.35971 -0.35338 -0.34935 -0.33897 -0.33355 -0.32819 -0.32146 -0.31620 -0.30096 -0.29635 -0.29428 -0.28288 -0.27906 -0.27111 -0.26014 -0.24960 -0.24088 -0.23578 -0.21673 -0.21016 -0.20470 -0.18542</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.08044 -0.07378 -0.07246 -0.02995 -0.01711 -0.00759 0.00502 0.00689 0.03440 0.04946 0.06369 0.06870 0.08402 0.09564 0.09727 0.10555 0.10755 0.11453 0.11562 0.12368 0.12694 0.13092 0.13762 0.14175 0.14482 0.15408 0.15802 0.16035 0.16591 0.17517 0.17937 0.18338 0.18432 0.19211 0.20037 0.20727 0.21157 0.21394 0.21831 0.23075 0.23439 0.23748 0.24007 0.24183 0.24679 0.25464 0.25757 0.26471 0.26863 0.27096 0.27660 0.28639 0.29147 0.29635 0.29819 0.30154 0.30918 0.31508 0.31839 0.32262 0.32509 0.32892 0.33943 0.34128 0.34624 0.34738 0.35349 0.35936 0.36056 0.36636 0.36874 0.37502 0.38608 0.39177 0.40160 0.41056 0.41788 0.42273 0.42933 0.43391 0.43462 0.44448 0.45133 0.46036 0.46760 0.47858 0.48683 0.49455 0.50825 0.52183 0.53260 0.54160 0.55716 0.56255 0.56982 0.57647 0.58749 0.59407 0.60402 0.61409 0.62079 0.62701 0.63299 0.63759 0.65382 0.67088 0.68707 0.70120 0.71776 0.74132 0.76287 0.76780 0.78016 0.79016 0.81002 0.82991 0.83366 0.84319 0.86270 0.87545 0.87858 0.88719 0.89916 0.91583 0.92489 0.93127 0.94511 0.95113 0.97268 0.98976 0.99260 1.01077 1.01347 1.02571 1.05132 1.06539 1.06850 1.07634 1.08594 1.09382 1.10388 1.11112 1.12589 1.12747 1.14338 1.15521 1.17807 1.19098 1.20507 1.22408 1.23041 1.27623 1.30805 1.38921 1.40189 1.45705 1.46487 1.48236 1.52901 1.67234 5.10927 5.12451 5.13383 5.16550 5.21217 5.32275 7.41243 7.51749 22.27472 22.37203 22.42399 22.46123 22.49842 22.50041 22.52770 22.53586 22.58566 22.59211 22.59909 22.63823 22.64727 22.66902 22.72415 22.73791 31.46063 31.49289 31.54849 31.55938 41.55305 191.66769 191.78597</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O N N N N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">0.235391 0.257000 -0.229997 -0.271303 -0.420349 0.012726 0.008505 0.279579 0.123306 -0.362658 -0.229489 0.399123 -0.417867 -0.628041 -0.333282 -0.022401 -0.347473 -0.395613 -0.684650 -0.202175 -0.205537 -0.233201 -0.801400 0.209307 0.208442 0.276353 0.297295 0.196574 0.213425 0.349143 0.272416 0.271828 0.210463 0.218222 0.207245 0.239208 0.240702 0.240343 0.288942 0.290602 0.239296</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S S O N N N N 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="23">0.235391 0.257000 -0.229997 -0.271303 -0.071206 0.012726 0.008505 0.279579 0.123306 0.055092 -0.229489 0.399123 -0.417867 -0.054393 0.076717 -0.022401 -0.075057 -0.123785 -0.048719 0.037033 0.035165 0.007142 0.017440</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.00689448e+00 1.47580635e+00 1.29061843e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76749449e+02 -1.41643226e+00 2.68595139e+02 9.15797816e-01 -1.21442094e+01 1.39092762e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.3330 -2.8245 -2.2619 -0.0019 0.0013 0.0017 6.5268 24.9022 37.4423</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">1.2834 24.4116 37.3792 39.4312 43.3223 52.0012 62.6038 77.2665 92.3462 105.7898 124.2863 132.3868 141.7500 173.6089 179.3998 212.8540 221.2979 227.3738 234.8730 240.0437 268.6145 312.5617 337.9075 382.1211 397.0029 407.7335 408.8168 465.6186 484.2627 495.1042 537.6509 574.7926 609.3511 610.1718 620.7985 630.4670 648.2618 655.1298 675.9085 700.5096 706.3087 722.9206 738.2911 749.5997 774.1025 800.9629 807.3450 850.5652 863.2663 872.6801 917.9266 925.8871 943.2283 980.1096 982.9485 987.7385 990.2672 1002.4893 1003.6130 1016.7466 1028.6298 1046.2859 1064.9216 1069.8604 1082.7556 1112.1470 1163.4770 1176.7146 1180.3137 1187.1923 1188.2681 1225.8795 1251.7243 1278.1108 1290.5246 1304.6491 1316.8792 1327.4236 1344.2481 1355.4465 1365.1836 1381.6291 1389.2975 1411.7292 1433.3135 1436.2378 1443.8053 1445.7811 1453.8281 1456.3619 1472.1970 1477.7849 1484.4488 1489.2516 1532.7846 1586.0418 1599.5875 1609.3803 1633.9656 2966.9347 2972.9539 2978.1191 3010.3512 3029.1640 3034.9574 3047.0545 3069.9125 3074.3251 3119.2019 3136.5725 3143.0475 3153.9873 3158.0235 3163.5848 3163.9361 3176.1225 3523.2783</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.7075 3.4789 3.1221 3.6653 3.9074 3.8537 4.2978 4.0015 5.1036 3.8553 1.4379 4.5769 3.2972 8.4082 4.6069 6.1656 1.4247 4.4705 2.6834 2.2492 3.1036 9.4462 10.1610 8.0619 8.9996 3.5471 4.9847 4.9570 3.9701 5.0042 8.7705 8.5671 6.5695 4.0928 1.4786 5.4561 9.3053 7.6791 5.8682 4.0987 2.6191 4.7051 1.1837 11.7662 1.8082 1.7075 9.1993 1.2399 2.7574 2.0182 1.3627 1.5087 5.3183 1.3840 6.0328 1.2402 4.8444 1.3323 1.3224 2.6567 2.0220 9.4518 1.8331 1.3552 1.5787 2.1085 5.7410 1.0579 3.9498 1.3281 1.4644 1.3434 2.5774 1.2114 1.1997 1.2444 1.4324 2.7376 1.2360 1.6322 4.0172 9.0407 1.2130 7.0113 1.0518 1.0940 2.3326 4.4640 1.0892 1.0746 1.0616 1.0422 1.0751 2.7990 7.1996 8.8018 7.6783 6.1296 8.1094 1.0590 1.0370 1.0607 1.0972 1.0276 1.0948 1.0664 1.1010 1.0992 1.1076 1.0863 1.0887 1.0928 1.1050 1.1059 1.0972 1.1017 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0000 0.0012 0.0026 0.0034 0.0043 0.0061 0.0099 0.0141 0.0256 0.0254 0.0131 0.0473 0.0390 0.1493 0.0874 0.1646 0.0411 0.1362 0.0872 0.0764 0.1319 0.5437 0.6836 0.6936 0.8357 0.3474 0.4908 0.6332 0.5485 0.7227 1.4937 1.6677 1.4372 0.8978 0.3357 1.2778 2.3040 1.9419 1.5795 1.1850 0.7698 1.4488 0.3802 3.8953 0.6384 0.6454 3.5328 0.5285 1.2107 0.9056 0.6765 0.7620 2.7878 0.7833 3.4342 0.7129 2.7989 0.7889 0.7848 1.6182 1.2605 6.0963 1.2248 0.9139 1.0904 1.5366 4.5788 0.8631 3.2421 1.1028 1.2182 1.1895 2.3793 1.1659 1.1772 1.2479 1.4636 2.8421 1.3159 1.7669 4.4112 10.1680 1.3794 8.2329 1.2731 1.3296 2.8649 5.4976 1.3564 1.3428 1.3556 1.3410 1.3959 3.6575 9.9661 13.0452 11.5753 9.3540 12.7563 5.4925 5.4000 5.5426 5.8583 5.5557 5.9416 5.8334 6.1133 6.1209 6.3490 6.2965 6.3366 6.4051 6.4929 6.5212 6.4710 6.5482 7.8870</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0939 2.0740 0.4395 0.0203 0.8818 0.8978 0.7227 0.9053 5.1092 3.0293 1.7911 2.6974 0.7164 0.6727 3.0239 2.3282 0.2574 1.5069 0.9535 1.1559 0.7917 4.6574 0.8866 2.7592 2.6833 1.4101 0.7736 3.4804 9.2404 14.8449 0.9272 5.0928 1.6854 3.2320 46.1222 23.4257 4.9261 6.4147 3.1032 18.5045 41.3126 30.6473 13.3434 4.2876 42.2081 0.9956 10.0313 1.2489 73.3934 14.8585 10.7052 8.2318 55.9205 1.7560 49.4734 4.9989 1.1097 0.1608 0.9669 6.8112 31.5418 113.5418 9.9377 3.1025 11.3070 0.4516 74.8169 0.6597 103.5102 18.5682 1.5025 1.2821 30.6542 19.2129 25.4491 12.0909 8.7732 22.2476 18.2849 9.0679 75.9217 10.0928 11.4824 54.6302 14.7306 18.8265 5.8162 44.2075 35.9908 6.2655 5.1580 12.6251 15.3386 93.4874 553.9656 37.3476 14.8741 20.2996 790.3971 8.2181 55.7702 57.7978 3.4439 18.5283 12.0054 12.6477 78.8783 47.3702 11.2473 2.8691 1.8086 16.4602 6.5124 9.7335 10.6538 12.3604 49.2027</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 16 8 7 7 7 7 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 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.00 -0.03 0.11 -0.01 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.05 0.01 -0.02 0.06 0.01 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.04 0.00 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 -0.02 0.07 0.00 -0.03 0.16 -0.05 0.12 -0.14 0.02 -0.02 0.02 -0.02 0.02 -0.04 0.03 -0.01 -0.05 -0.04 0.08 -0.28 -0.01 0.03 -0.08 0.04 0.00 -0.08 0.01 0.02 -0.10 -0.02 -0.01 0.07 0.08 -0.16 -0.08 0.01 -0.05 0.07 -0.07 0.07 0.22 0.05 -0.12 0.24 -0.08 0.25 -0.05 -0.06 0.16 -0.22 0.02 -0.01 -0.03 -0.04 0.03 -0.03 0.05 -0.02 -0.04 0.00 -0.05 -0.38 -0.08 0.21 -0.38 -0.03 0.06 -0.19 -0.03 0.04 -0.09 0.06 -0.01 -0.10 0.02 0.02 -0.12 0.00 -0.03 0.08 -0.03 0.00 0.08 -0.02 -0.01 0.07 0.00 0.03 0.01 0.02 0.00 0.02 -0.02 0.02 0.12 0.00 0.01 0.06 -0.01 0.02 0.08 0.01 0.02 0.06 -0.01 0.03 0.06 0.00 0.01 0.08 0.00 0.02 0.08 0.02 0.05 -0.14 0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.03 0.06 0.01 0.03 -0.16 -0.06 -0.16 -0.03 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         </module>
      </module>
   </module>
</module>
