<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234983</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="3.0372"
                        y3="1.8965"
                        z3="0.09213"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.43627"
                        y3="-0.99264"
                        z3="1.13907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.46706"
                        y3="-1.26249"
                        z3="-2.0074"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.56853"
                        y3="-2.78851"
                        z3="0.84822"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.32463"
                        y3="-0.20278"
                        z3="-0.21137"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.81507"
                        y3="-1.3200"
                        z3="-1.56855"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.97805"
                        y3="1.11385"
                        z3="1.14567"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.29597"
                        y3="0.67184"
                        z3="0.48681"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.88457"
                        y3="-0.81955"
                        z3="-1.25249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.01064"
                        y3="0.56869"
                        z3="-0.58362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.89431"
                        y3="-0.67531"
                        z3="-0.76566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.94413"
                        y3="0.16892"
                        z3="0.45468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4988"
                        y3="-1.63658"
                        z3="0.38643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.62034"
                        y3="-1.87562"
                        z3="1.4075"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.60613"
                        y3="0.21013"
                        z3="0.18162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.52478"
                        y3="-1.14922"
                        z3="-1.27964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.05064"
                        y3="3.38853"
                        z3="-0.29006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.52304"
                        y3="-0.48833"
                        z3="-0.67907"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.80298"
                        y3="4.54736"
                        z3="0.32602"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.91225"
                        y3="-0.2261"
                        z3="-0.49169"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.32548"
                        y3="1.28286"
                        z3="1.23657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.56574"
                        y3="0.86554"
                        z3="-1.56557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.72909"
                        y3="0.90627"
                        z3="1.27257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.98486"
                        y3="-0.47186"
                        z3="-0.81204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.07794"
                        y3="-2.58648"
                        z3="-0.00749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.21258"
                        y3="-2.25476"
                        z3="2.36216"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.21743"
                        y3="-0.96516"
                        z3="1.61066"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.19598"
                        y3="-1.77277"
                        z3="-2.41773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.32537"
                        y3="-1.62221"
                        z3="-1.76896"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.94633"
                        y3="3.50403"
                        z3="-1.3849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0322"
                        y3="3.29211"
                        z3="0.1336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.23813"
                        y3="-3.70883"
                        z3="0.90825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.90634"
                        y3="4.4477"
                        z3="1.41655"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.81429"
                        y3="4.66156"
                        z3="-0.08964"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.27515"
                        y3="5.49524"
                        z3="0.14408"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.68718"
                        y3="1.99295"
                        z3="2.00034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.85938"
                        y3="-0.63223"
                        z3="-1.0809"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.63499"
                        y3="-1.50104"
                        z3="-1.95253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C12H17N5O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2250999999998</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/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/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-15275.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=000234983.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">000234983</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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="38">0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 17 12 13 11 28 14 32 12 15 16 16 18 15 21 20 21 20 37 38 11 12 22 13 24 23 14 25 26 27 18 29 19 30 31 20 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8093 1.8291 1.4352 1.4526 1.4385 0.9798 1.4301 0.9797 1.4804 1.4026 1.4412 1.3332 1.4086 1.3727 1.361 1.3824 1.3702 1.3698 1.0074 1.0083 1.5367 1.5412 1.1182 1.5517 1.1103 1.122 1.5354 1.1111 1.1052 1.1076 1.4385 1.089 1.5128 1.1058 1.1073 1.4261 1.0999 1.0993 1.1001 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 12 11 14 12 12 15 16 15 20 20 20 37 1 1 1 11 11 12 3 3 3 10 10 13 2 2 2 5 5 10 2 2 2 11 11 14 4 4 4 13 13 26 5 5 7 5 5 6 1 1 1 19 19 30 6 6 15 17 17 17 33 33 34 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 13 28 32 15 16 16 18 21 21 37 38 38 11 12 22 12 22 22 10 13 24 13 24 24 5 10 23 10 23 23 11 14 25 14 25 25 13 26 27 26 27 27 7 18 18 6 29 29 19 30 31 30 31 31 15 20 20 33 34 35 34 35 35 9 18 18 8 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">102.3908 111.2555 110.6784 110.6155 125.6682 128.1276 105.9104 105.8993 113.3834 118.7112 120.7774 120.1787 118.9105 108.1845 109.3521 111.0336 105.53 109.8568 112.6529 105.1832 108.2005 109.2964 105.4841 114.9229 113.2579 107.7712 107.0914 104.477 110.7996 109.191 116.9527 107.248 104.9955 106.5951 113.8288 111.2798 112.2929 108.8808 111.3122 103.8298 110.9985 112.817 108.8118 129.6526 105.7709 124.551 112.2818 120.6558 127.0508 105.7554 110.0569 110.1893 111.7222 111.6117 107.5269 110.1295 132.9335 116.9367 112.4019 112.5252 110.7367 107.3274 106.686 106.8188 118.5235 118.8708 122.6026 127.539 116.7765 115.6845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">17 17 17 10 10 10 13 13 13 12 12 12 28 28 28 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 21 21 15 15 21 21 20 20 37 37 38 38 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 3 3 3 10 10 10 24 24 24 2 2 2 11 11 11 25 25 25 5 5 7 7 1 1 1 30 30 30 31 31 31 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">10 10 10 17 17 17 12 12 12 13 13 13 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">11 12 22 19 30 31 5 10 23 11 14 25 10 13 24 13 26 27 2 10 23 2 10 23 7 18 7 18 6 29 6 29 5 29 15 20 5 18 8 36 9 18 7 36 8 18 8 18 3 13 24 3 13 24 3 13 24 2 5 23 2 5 23 2 5 23 2 14 25 2 14 25 2 14 25 4 26 27 4 26 27 4 26 27 6 20 6 20 33 34 35 33 34 35 33 34 35 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">161.2687 -84.271 40.6473 176.4371 -62.7399 55.674 101.1634 -18.0899 -142.7797 10.371 131.7774 -108.9075 153.2763 -94.3638 29.3832 -78.7161 43.9638 160.8683 108.0722 -135.0629 -4.8526 -64.8085 52.0564 -177.7333 6.7558 -175.0431 -179.0626 -0.8615 174.8933 -6.2612 0.9031 179.7485 -0.5225 -179.278 -0.0505 179.7537 178.9185 1.0205 -0.4425 179.5637 -179.0309 0.3467 -0.2256 179.7682 -2.2234 178.4235 -177.9794 2.6675 -140.6237 105.1082 -20.3806 102.4213 -11.8468 -137.3356 -19.2717 -133.5399 100.9713 -97.8976 144.82 18.8306 18.2636 -99.0188 134.9918 138.1305 20.848 -105.1413 -110.5418 133.7815 5.6807 1.6165 -114.0602 117.8389 128.13 12.4532 -115.6476 166.0037 43.1352 -79.2904 -77.0041 160.1274 37.7018 50.5754 -72.293 165.2814 0.5975 -179.2417 178.9159 -0.9233 -60.7156 60.5968 -179.9339 179.55 -59.1376 60.3316 59.1179 -179.5697 -60.1005 -179.6175 -0.2665 0.1763 179.5273</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 68387 LenC2= 11711 LenP2D= 36689.</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= 252 RedAO= T EigKep= 1.60D-03 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 18 out of a maximum of 221</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="108">0.00091 0.00157 0.00251 0.00329 0.00436 0.00605 0.00786 0.01015 0.01070 0.01180 0.01687 0.01706 0.01778 0.01863 0.01960 0.02035 0.02091 0.02139 0.03139 0.03338 0.03445 0.04024 0.04273 0.04485 0.04922 0.05049 0.05156 0.05262 0.05517 0.05601 0.05714 0.05782 0.05819 0.06157 0.06525 0.06571 0.07252 0.07529 0.08714 0.10706 0.10891 0.11421 0.13342 0.13570 0.13881 0.14805 0.15523 0.15900 0.15979 0.16000 0.16002 0.16005 0.16030 0.16103 0.16400 0.17602 0.18259 0.19810 0.20615 0.22107 0.22632 0.23262 0.23705 0.24433 0.24685 0.25006 0.25014 0.25059 0.25195 0.26194 0.27295 0.28895 0.29217 0.30454 0.30757 0.31596 0.31839 0.32567 0.32646 0.32752 0.32918 0.33045 0.33109 0.33272 0.33630 0.33682 0.33727 0.33972 0.34924 0.35089 0.35938 0.37576 0.38863 0.39995 0.40451 0.41844 0.42680 0.45424 0.46268 0.46390 0.46759 0.49260 0.50129 0.51039 0.51397 0.51508 0.51871 0.55784</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.36902696D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218319 0.00000205 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">3.58267 3.60360 2.78100 2.80515 2.79317 1.87114 2.78460 1.87076 2.77703 2.64781 2.66022 2.54373 2.66500 2.57870 2.58555 2.60220 2.58543 2.58715 1.92320 1.92317 2.91794 2.93904 2.08136 2.92258 2.08941 2.08560 2.91480 2.09341 2.09221 2.08291 2.68252 2.05468 2.89980 2.08644 2.08594 2.69358 2.08689 2.08715 2.08890 2.06751 1.71722 1.92622 1.90364 1.90828 2.16355 2.25908 1.85984 1.81883 1.94675 2.06760 2.07775 2.09096 2.11446 1.92420 1.95459 1.87936 1.83541 1.91723 1.95334 1.85057 1.95026 1.92770 1.82226 1.96801 1.94128 1.92039 1.86500 1.88980 1.98615 1.83735 1.96384 1.85960 1.90871 1.86452 1.97527 1.93232 1.91914 1.91945 1.95795 1.84398 1.91012 1.93393 1.89774 2.23548 1.83668 2.21081 1.97059 2.11504 2.19734 1.90011 1.86985 1.89386 1.94740 1.94510 1.90526 1.93883 2.31428 2.03005 1.94241 1.94637 1.91415 1.89074 1.88299 1.88516 2.07442 2.07496 2.13380 2.23610 2.02822 2.01886 3.00104 -1.24504 0.90960 3.12442 -1.05039 1.00457 2.11297 -0.05129 -2.17074 -0.23218 1.90851 -2.29834 2.94908 -1.35910 0.81176 -1.38820 0.74200 2.80710 2.09832 -2.09265 0.06570 -0.99689 1.09533 -3.02950 0.06048 -3.10228 -3.11848 0.00194 3.09844 -0.06401 -0.00301 3.11772 0.00266 -3.11690 -0.00134 3.13240 3.13114 0.01501 -0.00576 3.13622 -3.13554 0.00384 -0.00316 3.13805 -0.00333 3.14055 -3.13807 0.00582 -2.55419 1.66695 -0.44270 1.61900 -0.44305 -2.55270 -0.48581 -2.54786 1.62568 -1.77690 2.38304 0.29499 0.31302 -1.81022 2.38491 2.39388 0.27063 -1.81742 -1.57389 2.61100 0.44723 0.41869 -1.67961 2.43981 2.54605 0.44774 -1.71602 3.02337 0.86503 -1.22759 -1.18974 2.93510 0.84248 0.98122 -1.17713 3.01345 -0.00042 -3.13556 3.12040 -0.01474 -1.07285 1.04070 3.12812 -3.13290 -1.01934 1.06808 1.01544 3.12899 -1.06677 -3.12937 0.00994 0.00405 -3.13983</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">-0.00003 -0.00012 -0.00047 0.00014 0.00011 0.00005 -0.00011 0.00004 0.00031 -0.00011 -0.00002 -0.00002 -0.00004 0.00008 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00007 -0.00001 -0.00025 0.00002 0.00001 0.00004 0.00005 0.00003 -0.00003 0.00000 -0.00007 0.00014 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00010 0.00006 -0.00033 0.00038 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00013 0.00002 0.00004 -0.00024 0.00007 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00009 0.00016 0.00010 0.00028 -0.00003 -0.00028 -0.00022 -0.00011 -0.00013 0.00006 0.00035 0.00010 -0.00028 0.00019 0.00008 0.00004 -0.00031 0.00002 -0.00001 -0.00001 0.00007 -0.00005 0.00000 0.00009 -0.00010 -0.00008 0.00010 0.00015 -0.00006 -0.00001 -0.00010 -0.00006 0.00001 0.00005 -0.00006 -0.00002 -0.00004 0.00002 0.00007 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00027 -0.00046 -0.00046 -0.00153 -0.00158 -0.00156 0.00024 0.00010 0.00015 -0.00048 -0.00020 -0.00057 0.00189 0.00182 0.00191 0.00130 0.00110 0.00115 0.00270 0.00293 0.00245 0.00207 0.00230 0.00182 -0.00061 -0.00018 -0.00009 0.00034 0.00023 0.00006 -0.00031 -0.00048 0.00013 0.00030 0.00010 -0.00005 0.00084 0.00032 -0.00097 0.00102 -0.00033 -0.00022 0.00096 -0.00103 -0.00011 -0.00022 0.00030 0.00019 -0.00065 -0.00059 -0.00067 -0.00061 -0.00055 -0.00063 -0.00047 -0.00041 -0.00050 0.00025 -0.00001 0.00053 0.00028 0.00001 0.00056 0.00020 -0.00006 0.00048 0.00072 0.00075 0.00078 0.00065 0.00068 0.00071 0.00068 0.00071 0.00073 -0.00068 -0.00070 -0.00050 -0.00069 -0.00071 -0.00051 -0.00051 -0.00053 -0.00033 -0.00028 -0.00016 0.00014 0.00026 0.00016 0.00013 0.00013 0.00012 0.00009 0.00009 0.00029 0.00026 0.00027 -0.00015 -0.00004 -0.00031 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">3.58263 3.60348 2.78053 2.80528 2.79328 1.87119 2.78449 1.87080 2.77733 2.64770 2.66020 2.54371 2.66497 2.57878 2.58554 2.60222 2.58545 2.58713 1.92321 1.92318 2.91797 2.93911 2.08136 2.92233 2.08943 2.08561 2.91484 2.09347 2.09225 2.08289 2.68252 2.05462 2.89995 2.08645 2.08594 2.69355 2.08689 2.08716 2.08890 2.06751 1.71724 1.92618 1.90355 1.90835 2.16322 2.25945 1.85981 1.81885 1.94674 2.06758 2.07772 2.09098 2.11447 1.92433 1.95461 1.87940 1.83517 1.91731 1.95331 1.85054 1.95023 1.92770 1.82222 1.96801 1.94136 1.92055 1.86511 1.89008 1.98612 1.83707 1.96362 1.85948 1.90858 1.86458 1.97561 1.93242 1.91886 1.91964 1.95804 1.84402 1.90980 1.93396 1.89773 2.23546 1.83675 2.21077 1.97059 2.11513 2.19724 1.90003 1.86995 1.89401 1.94734 1.94509 1.90517 1.93877 2.31429 2.03010 1.94235 1.94635 1.91412 1.89075 1.88306 1.88520 2.07441 2.07496 2.13382 2.23614 2.02821 2.01883 3.00076 -1.24551 0.90914 3.12289 -1.05197 1.00301 2.11321 -0.05119 -2.17059 -0.23266 1.90831 -2.29891 2.95098 -1.35728 0.81368 -1.38689 0.74309 2.80825 2.10102 -2.08972 0.06815 -0.99482 1.09763 -3.02769 0.05987 -3.10246 -3.11857 0.00229 3.09868 -0.06394 -0.00332 3.11724 0.00279 -3.11660 -0.00124 3.13235 3.13198 0.01533 -0.00673 3.13724 -3.13586 0.00362 -0.00220 3.13702 -0.00344 3.14033 -3.13777 0.00600 -2.55484 1.66636 -0.44338 1.61839 -0.44360 -2.55334 -0.48628 -2.54827 1.62518 -1.77665 2.38302 0.29551 0.31330 -1.81021 2.38547 2.39408 0.27057 -1.81694 -1.57316 2.61175 0.44801 0.41934 -1.67893 2.44051 2.54673 0.44845 -1.71529 3.02270 0.86433 -1.22809 -1.19042 2.93439 0.84198 0.98071 -1.17766 3.01311 -0.00070 -3.13572 3.12054 -0.01448 -1.07269 1.04083 3.12826 -3.13278 -1.01925 1.06817 1.01573 3.12926 -1.06650 -3.12952 0.00989 0.00374 -3.14003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000083 0.000012 0.008960 0.002183</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">-2.549548e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 17 12 13 11 28 14 32 12 15 16 16 18 15 21 20 21 20 37 38 11 12 22 13 24 23 14 25 26 27 18 29 19 30 31 20 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8959 1.9069 1.4716 1.4844 1.4781 0.9902 1.4735 0.99 1.4695 1.4012 1.4077 1.3461 1.4103 1.3646 1.3682 1.377 1.3682 1.3691 1.0177 1.0177 1.5441 1.5553 1.1014 1.5466 1.1057 1.1037 1.5424 1.1078 1.1072 1.1022 1.4195 1.0873 1.5345 1.1041 1.1038 1.4254 1.1043 1.1045 1.1054 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 12 11 14 12 12 15 16 15 20 20 20 37 1 1 1 11 11 12 3 3 3 10 10 13 2 2 2 5 5 10 2 2 2 11 11 14 4 4 4 13 13 26 5 5 7 5 5 6 1 1 1 19 19 30 6 6 15 17 17 17 33 33 34 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 13 28 32 15 16 16 18 21 21 37 38 38 11 12 22 12 22 22 10 13 24 13 24 24 5 10 23 10 23 23 11 14 25 14 25 25 13 26 27 26 27 27 7 18 18 6 29 29 19 30 31 30 31 31 15 20 20 33 34 35 34 35 35 9 18 18 8 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">98.3896 110.3642 109.0707 109.3366 123.9624 129.4355 106.5609 104.211 111.5405 118.4648 119.046 119.8032 121.1495 110.2484 111.9897 107.6792 105.1611 109.8494 111.9182 106.0299 111.7415 110.4488 104.4076 112.7588 111.227 110.0301 106.8568 108.2777 113.7981 105.2723 112.5195 106.547 109.3611 106.8294 113.1744 110.7136 109.9584 109.9761 112.1825 105.6525 109.4418 110.806 108.7327 128.0835 105.2342 126.6702 112.9066 121.1829 125.8984 108.8681 107.1343 108.5102 111.5778 111.4457 109.1636 111.0871 132.5985 116.3131 111.2919 111.5186 109.6728 108.3312 107.8871 108.0119 118.8556 118.8866 122.2577 128.1193 116.2083 115.6724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 17 17 10 10 10 13 13 13 12 12 12 28 28 28 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 16 16 21 21 15 15 21 21 20 20 37 37 38 38 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 3 3 3 10 10 10 24 24 24 2 2 2 11 11 11 25 25 25 5 5 7 7 1 1 1 30 30 30 31 31 31 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">10 10 10 17 17 17 12 12 12 13 13 13 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">11 12 22 19 30 31 5 10 23 11 14 25 10 13 24 13 26 27 2 10 23 2 10 23 7 18 7 18 6 29 6 29 5 29 15 20 5 18 8 36 9 18 7 36 8 18 8 18 3 13 24 3 13 24 3 13 24 2 5 23 2 5 23 2 5 23 2 14 25 2 14 25 2 14 25 4 26 27 4 26 27 4 26 27 6 20 6 20 33 34 35 33 34 35 33 34 35 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">171.9467 -71.3356 52.1163 179.0159 -60.1829 57.5576 121.0643 -2.9389 -124.3741 -13.3029 109.3496 -131.6854 168.97 -77.8709 46.5107 -79.5379 42.5133 160.8352 120.2248 -119.9001 3.7645 -57.1175 62.7576 -173.5778 3.4653 -177.7474 -178.6759 0.1114 177.5278 -3.6672 -0.1727 178.6323 0.1526 -178.5854 -0.0768 179.4733 179.4009 0.8597 -0.3301 179.6919 -179.653 0.2203 -0.181 179.797 -0.1909 179.9403 -179.798 0.3332 -146.3443 95.5091 -25.3651 92.7617 -25.3849 -146.2591 -27.8348 -145.9814 93.1444 -101.8088 136.538 16.9014 17.935 -103.7182 136.6453 137.1593 15.5061 -104.1304 -90.177 149.599 25.6243 23.9893 -96.2347 139.7906 145.8778 25.6539 -98.3209 173.2266 49.5623 -70.3356 -68.1669 168.1687 48.2708 56.22 -67.4443 172.6577 -0.024 -179.6545 178.786 -0.8445 -61.47 59.6278 179.2283 -179.5019 -58.4041 61.1964 58.1803 179.2781 -61.1214 -179.2995 0.5693 0.2322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.037195"
                                 y3="1.896503"
                                 z3="0.092131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.436266"
                                 y3="-0.99264"
                                 z3="1.139066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.467056"
                                 y3="-1.26249"
                                 z3="-2.007399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.568533"
                                 y3="-2.788509"
                                 z3="0.848215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.324629"
                                 y3="-0.202784"
                                 z3="-0.211367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.815073"
                                 y3="-1.320003"
                                 z3="-1.568554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.978052"
                                 y3="1.113846"
                                 z3="1.145666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.295966"
                                 y3="0.671838"
                                 z3="0.486807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.884571"
                                 y3="-0.819554"
                                 z3="-1.252491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.010644"
                                 y3="0.568694"
                                 z3="-0.583615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.894305"
                                 y3="-0.675314"
                                 z3="-0.765659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.94413"
                                 y3="0.16892"
                                 z3="0.454682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4988"
                                 y3="-1.636584"
                                 z3="0.386427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.620344"
                                 y3="-1.875615"
                                 z3="1.407497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.606133"
                                 y3="0.210131"
                                 z3="0.181618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.524777"
                                 y3="-1.149215"
                                 z3="-1.279638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.05064"
                                 y3="3.388529"
                                 z3="-0.290064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.523038"
                                 y3="-0.488334"
                                 z3="-0.679068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.802979"
                                 y3="4.54736"
                                 z3="0.32602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.912254"
                                 y3="-0.2261"
                                 z3="-0.491687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.325479"
                                 y3="1.28286"
                                 z3="1.236566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.565739"
                                 y3="0.86554"
                                 z3="-1.565573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.729089"
                                 y3="0.906274"
                                 z3="1.272573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.98486"
                                 y3="-0.471864"
                                 z3="-0.812042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.07794"
                                 y3="-2.586475"
                                 z3="-0.007493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.21258"
                                 y3="-2.254764"
                                 z3="2.362164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.217433"
                                 y3="-0.965155"
                                 z3="1.610664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.195975"
                                 y3="-1.772769"
                                 z3="-2.417731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.32537"
                                 y3="-1.622205"
                                 z3="-1.768955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.946327"
                                 y3="3.504029"
                                 z3="-1.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.032203"
                                 y3="3.292107"
                                 z3="0.133603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.238134"
                                 y3="-3.708833"
                                 z3="0.908247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.90634"
                                 y3="4.447704"
                                 z3="1.416547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.81429"
                                 y3="4.661557"
                                 z3="-0.089644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.275152"
                                 y3="5.49524"
                                 z3="0.14408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.687182"
                                 y3="1.992945"
                                 z3="2.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.859378"
                                 y3="-0.63223"
                                 z3="-1.080898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.634995"
                                 y3="-1.501036"
                                 z3="-1.952534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2250999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.464996 0.000000 3.835664 3.321986 0.000000 4.986582 3.622269 3.859983 0.000000 3.975044 2.355481 3.484568 5.634867 0.000000 6.053783 4.243769 4.304942 6.981956 2.304682 0.000000 5.184129 4.011844 5.945400 7.627229 2.511745 3.649270 0.000000 7.445188 6.004533 7.463321 9.522813 4.126006 3.787713 2.449937 0.000000 8.481707 6.760361 7.403546 9.881848 4.717777 3.126046 4.235215 2.365558 0.000000 1.809286 2.394849 2.364045 4.456876 2.487418 4.378743 4.381472 6.397638 7.065311 0.000000 2.714860 2.419618 1.438484 3.142168 3.300312 4.820633 5.531195 7.421825 7.795430 1.536734 0.000000 2.738048 1.435201 3.229564 4.694417 1.480383 3.731431 3.147935 5.264272 6.153477 1.541211 2.450540 0.000000 3.585970 1.452621 2.423088 2.413291 3.222560 4.746754 5.308815 7.176889 7.607086 2.458156 1.551698 2.383590 0.000000 4.037217 2.371054 3.656161 1.430117 4.580600 6.221683 6.351966 8.366908 8.973538 3.539817 2.586593 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3976632 0.1779743 0.1424044</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">38  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="252">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.6513 -114.0895 -132.3709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6033 1.7004 0.1323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6141 10.9477 -7.3337 1.6033 1.7004 0.1323</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-271.7707 -74.2859 21.4397 0.1705 -68.8926 -62.4937 -40.9346 -29.6821 11.2272 -4.0550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6603.5743 -2347.2031 -879.8474 235.1773 3.5997 -189.1396 -132.3956 -201.5529 -83.7118 -1449.7684 -1132.6114 -563.5335 86.5684 -54.1712 -73.0236</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="3.061709"
                                 y3="1.720161"
                                 z3="0.057995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.440064"
                                 y3="-1.4219"
                                 z3="0.969828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3836"
                                 y3="-1.61797"
                                 z3="-2.08428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.143702"
                                 y3="-2.095413"
                                 z3="0.926412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.365876"
                                 y3="-0.432676"
                                 z3="-0.281872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.031991"
                                 y3="-1.345424"
                                 z3="-1.570172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.695541"
                                 y3="1.256312"
                                 z3="0.968462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.072503"
                                 y3="1.207602"
                                 z3="0.333944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.94273"
                                 y3="-0.27913"
                                 z3="-1.285464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.034725"
                                 y3="0.292005"
                                 z3="-0.649098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.93026"
                                 y3="-0.942917"
                                 z3="-0.888373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.939625"
                                 y3="-0.186399"
                                 z3="0.346268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.751114"
                                 y3="-1.800878"
                                 z3="0.385858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.861703"
                                 y3="-1.573509"
                                 z3="1.431817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.542965"
                                 y3="0.241605"
                                 z3="0.068912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.72003"
                                 y3="-1.37063"
                                 z3="-1.270062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.735608"
                                 y3="3.087576"
                                 z3="-0.031821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.558435"
                                 y3="-0.33678"
                                 z3="-0.736911">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="2.326744"
                                 y3="4.389487"
                                 z3="0.525232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.872583"
                                 y3="0.190038"
                                 z3="-0.572028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.996218"
                                 y3="1.675244"
                                 z3="1.037339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.602703"
                                 y3="0.631298"
                                 z3="-1.60374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.743719"
                                 y3="0.54964"
                                 z3="1.144965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.99189"
                                 y3="-0.6773"
                                 z3="-1.046154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.688645"
                                 y3="-2.876516"
                                 z3="0.128392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.567463"
                                 y3="-2.043872"
                                 z3="2.389924">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.025152"
                                 y3="-0.496764"
                                 z3="1.601568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.023182"
                                 y3="-2.311434"
                                 z3="-2.385055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.0269"
                                 y3="-2.013239"
                                 z3="-1.729789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.448637"
                                 y3="3.193216"
                                 z3="-1.092727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.856373"
                                 y3="2.761871"
                                 z3="0.550679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.167248"
                                 y3="-3.077961"
                                 z3="1.045048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.620227"
                                 y3="4.275953"
                                 z3="1.583784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.21429"
                                 y3="4.709649"
                                 z3="-0.048891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.572658"
                                 y3="5.195601"
                                 z3="0.466561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.206144"
                                 y3="2.485743"
                                 z3="1.741631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.860193"
                                 y3="0.132203"
                                 z3="-1.127963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.811936"
                                 y3="-1.03289"
                                 z3="-1.956617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2250999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.651537 0.000000 4.023965 3.202543 0.000000 4.432545 3.764631 4.112224 0.000000 4.061842 2.409717 3.494741 5.880485 0.000000 6.163969 4.302628 4.453766 7.634526 2.295378 0.000000 4.865751 4.123692 5.849796 7.616500 2.486770 3.650601 0.000000 7.157922 6.140604 7.450700 9.808128 4.099857 3.782498 2.460678 0.000000 8.359012 6.865298 7.490374 10.484626 4.688109 3.112947 4.240519 2.364350 0.000000 1.895866 2.431463 2.414429 4.224658 2.534345 4.479702 4.178669 6.253233 7.029654 0.000000 2.829289 2.429614 1.478082 3.085615 3.390089 5.025017 5.448163 7.426809 7.910895 1.544107 0.000000 2.867284 1.471641 3.168915 4.653511 1.469539 3.721099 3.068003 5.202386 6.105182 1.555271 2.461562 0.000000 3.549885 1.484419 2.504018 2.470511 3.468929 5.187638 5.427576 7.457574 8.018994 2.442234 1.546563 2.426850 0.000000 3.657272 2.469971 3.814408 1.473547 4.702197 6.618126 6.253443 8.478888 9.304680 3.338892 2.578472 3.411896 1.542444 0.000000 4.836246 3.532330 4.848935 7.135018 1.401158 2.333324 1.364588 2.720653 3.696471 3.649376 4.725382 2.534437 4.765639 5.861962 0.000000 5.061450 3.112192 3.218174 6.303425 1.407728 1.346084 3.586563 4.523184 4.361514 3.276984 3.695029 2.601802 3.869887 5.322930 2.251527 0.000000 1.906943 4.628825 5.174421 6.276678 4.107424 6.017708 4.015828 6.115737 7.583306 2.878492 4.290192 3.390495 5.010259 5.328061 4.342665 5.238224 0.000000 6.037293 4.480897 5.280205 8.073559 2.241333 1.410259 2.488136 2.413348 2.447263 4.636831 5.524140 3.665012 5.620988 6.888473 1.419527 2.175507 5.537343 0.000000 2.807807 5.895429 6.549986 7.081675 5.581656 7.501899 5.117813 7.149220 8.827222 4.272433 5.549508 4.784858 6.206459 6.223770 5.691029 6.759057 1.534511 6.913434 0.000000 7.128998 5.761933 6.685478 9.421359 3.573367 2.596481 2.872205 1.377022 1.369060 5.908691 6.903791 4.913483 6.982453 8.181972 2.416729 3.586297 6.335563 1.425379 7.567761 0.000000 6.136743 5.410864 7.037912 8.971536 3.619716 4.105274 1.368214 1.368153 3.606092 5.483412 6.759162 4.408419 6.748310 7.598756 2.259450 4.447749 5.052520 2.718061 5.996940 2.358795 0.000000 2.464891 3.296260 2.428976 5.135689 2.598976 4.137578 4.229099 6.024509 6.616106 1.101410 2.179979 2.216040 3.345569 4.379368 3.583972 3.084500 2.919228 4.359316 4.379582 5.589087 5.405108 0.000000 2.815085 2.098222 4.220873 5.138475 2.057185 4.320625 2.545688 4.928151 6.239355 2.225249 3.338136 1.103653 3.182894 3.783103 2.545919 3.415018 2.968129 3.902745 4.199341 4.938383 3.907135 2.880955 0.000000 2.798607 3.336230 2.132877 2.688630 4.431037 6.083430 6.335961 8.395949 8.946688 2.219842 1.105669 3.390596 2.202864 2.638272 5.720348 4.767917 4.504882 6.566456 5.560062 7.926348 7.662183 2.780566 4.105727 0.000000 4.612329 2.093533 2.563769 2.697084 3.933290 5.245357 6.083344 7.901608 8.184332 3.327406 2.197953 3.216095 1.107785 2.184676 5.256686 3.980256 6.041882 5.893290 7.285825 7.276267 7.339099 4.060088 4.068747 2.813282 0.000000 4.456638 2.632366 4.647733 2.151524 5.020518 6.893770 6.372674 8.553842 9.436428 4.128106 3.516441 3.812121 2.177556 1.107152 6.060279 5.677265 5.962574 7.086458 6.812090 8.313711 7.664412 5.192896 4.031098 3.722134 2.565178 0.000000 2.868030 2.817384 4.187753 2.064624 4.778345 6.889784 6.016679 8.371604 9.423652 3.106357 2.756383 3.345531 2.191309 1.102230 5.822212 5.614859 4.556035 6.988397 5.283799 8.220123 7.371269 4.173102 3.474370 2.654078 3.101567 1.795697 0.000000 4.714207 3.814810 0.990164 3.938158 4.408948 5.210756 6.800091 8.374087 8.294282 3.281538 2.030156 4.039444 2.830663 3.976954 5.778379 4.017457 6.028670 6.145738 7.338742 7.556190 7.989966 3.359745 5.083575 2.324102 2.597817 4.813341 4.493344 0.000000 5.132691 3.103972 2.415768 5.765746 2.179200 2.170365 4.575732 5.606953 5.282213 3.242438 3.206723 2.912116 3.455778 4.989472 3.283919 1.087290 5.641018 3.237326 7.167238 4.626100 5.513723 3.081009 3.917447 4.239485 3.359014 5.432178 5.420669 3.081558 0.000000 2.469018 5.055046 5.000484 6.760179 4.134856 5.739510 4.229178 6.038298 7.276256 2.992879 4.398245 3.708314 5.368765 5.909135 4.360172 5.056011 1.104098 5.352018 2.195433 6.132339 5.157340 2.616924 3.534497 4.631543 6.314301 6.636668 5.245340 5.869453 5.434552 0.000000 2.488253 4.245035 5.334645 6.489652 3.520251 5.450736 2.992242 5.172673 6.800640 2.988012 4.483005 2.956521 4.943267 5.348265 3.512929 4.783064 1.103832 4.787529 2.193575 5.498893 4.032376 3.120557 2.293433 4.920288 5.943649 5.816184 4.665214 6.249162 5.356327 1.799338 0.000000 5.331936 4.079228 4.435422 0.989964 6.274847 7.853031 8.117244 10.210030 10.745994 4.903009 3.647005 5.169354 2.811258 2.029141 7.549789 6.552461 7.137902 8.389018 8.006338 9.747476 9.446438 5.786248 5.721632 3.393784 2.650341 2.331811 2.876922 4.117061 5.937721 7.597750 7.275416 0.000000 3.009154 5.851090 6.946151 6.884357 5.879513 7.949241 5.303084 7.467899 9.283301 4.604390 5.783103 4.926302 6.195162 5.981685 5.991909 7.154414 2.192024 7.313102 1.104335 7.968613 6.213432 4.947643 4.195146 5.773451 7.299360 6.441063 4.975234 7.701151 7.566970 3.115871 2.543802 7.801128 0.000000 2.995287 6.463866 6.698628 7.140218 6.270198 8.154855 6.088266 8.093717 9.641266 4.611637 5.721617 5.413090 6.541445 6.487659 6.527540 7.344380 2.194975 7.698323 1.104472 8.421658 6.996994 4.652711 4.983442 5.533390 7.606421 7.189061 5.521616 7.402013 7.627719 2.550822 3.116584 8.102939 1.790708 0.000000 3.803009 6.637934 7.320462 8.131587 5.999631 7.741239 5.143056 6.913000 8.688645 5.050094 6.431200 5.420436 7.095491 7.210568 5.865775 7.168518 2.172259 7.008674 1.105399 7.468934 5.795975 5.011977 4.767843 6.529314 8.155909 7.751679 6.301268 8.160350 7.692899 2.540926 2.538342 9.039223 1.786432 1.787959 0.000000 6.535039 6.119853 7.919804 9.558845 4.547402 5.198511 2.095523 2.089451 4.452366 6.163991 7.505204 5.125894 7.463389 8.156469 3.255812 5.488412 5.284719 3.811736 5.976347 3.326774 1.094078 6.144550 4.439136 8.341959 8.130493 8.174317 7.823465 8.879581 6.537903 5.495552 4.242483 10.077387 6.097242 7.026643 5.639688 0.000000 9.139389 7.753045 8.481613 11.413520 5.587708 4.127234 4.796138 2.547447 1.017713 7.911041 8.859196 6.965083 8.954500 10.196921 4.481398 5.357236 8.223864 3.357748 9.374617 2.064704 3.907922 7.494683 6.996579 9.885622 9.149506 10.295219 10.274530 9.298709 6.294678 7.924016 7.405758 11.688951 9.820476 10.220746 9.133881 4.562642 0.000000 8.580923 6.913964 7.220412 10.418999 4.788786 2.824024 4.848551 3.288348 1.017697 7.095190 7.816063 6.253021 7.954667 9.327688 4.051330 4.162826 7.972039 2.655281 9.301747 2.072444 4.426578 6.636387 6.556639 8.857919 8.000309 9.493620 9.541605 7.950302 4.942354 7.602700 7.267494 10.619624 9.795677 10.051690 9.242777 5.351298 1.772837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4308692 0.1767514 0.1424408</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= 241 242 242 242 242 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 68387 LenC2= 11762 LenP2D= 36812.</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= 252 RedAO= T EigKep= 1.59D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38.</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">-1363.32727003743</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.34500494017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017734902744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.59048403391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245479093735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.57461964489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015864389015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.63592315734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061303512447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64196947978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006046322436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64246841871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498938937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64255021053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081791819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64255757161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007361084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262178049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064208877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262209464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262229440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262273000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262274193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262274285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262274304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262274300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.64262274299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1363.64262274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358780833548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.969725375693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.363345827820e+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=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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=  31878 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">8.59288271e-01 -4.70209807e-01 -9.28555398e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 8 8 8 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032661657 0.005126627 0.010053243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001693563 0.000377060 0.018087794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005550946 -0.006666041 -0.026154806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024406279 -0.012115362 -0.010617710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014378203 0.000413124 -0.006324472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009330425 -0.004435608 -0.004617154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012991778 -0.002030790 -0.000581496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827988 -0.002008568 -0.002334619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005384264 -0.000640359 0.001211458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008373654 -0.000295883 -0.004005117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134870 -0.011072598 0.001000230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021398179 -0.002859233 -0.000425004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008299189 0.002375216 0.014584411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949638 0.004646351 0.003445915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013899648 0.000850116 -0.002944129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066574 0.013454604 0.015127127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016598563 0.007011122 -0.005758266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012441535 0.003646917 0.005732767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614795 0.016733302 0.004143671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519917 0.004978057 0.004285986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003740101 -0.001446325 -0.001513177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004663615 -0.002761113 0.009535421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189157 -0.001955941 -0.015852375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959802 0.002688493 0.005771342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007505224 -0.000083308 -0.002703738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004295251 0.002475569 0.001024859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007826637 0.001589273 -0.000146842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004159735 -0.005239926 -0.003128255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008740 0.000508138 -0.001223934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001457713 -0.000662206 0.000312249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618922 0.000334024 0.000915597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272582 -0.007446797 -0.000317262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596592 -0.002418230 0.002997641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003206980 -0.001553178 -0.002513855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002372735 0.002888642 -0.001261497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570993 -0.003976106 -0.004307824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007812455 0.004819635 0.004472735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680393 -0.005248701 -0.005970918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032661657</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007994277</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">-1363.66242274936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245223927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029489912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245183599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000403282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245249386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000657868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245251994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245252958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245252985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245252989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66245252990</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">-1363.66245253</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358257285125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.963390274662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.360498557995e+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=516428555.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   939524096 MDV=   431192554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192554 LenY=   431128609</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=  31878 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="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-88.085746 -18.786334 -18.784520 -18.778197 -14.063198 -14.022976 -14.002767 -14.002458 -13.994572 -10.007178 -9.993275 -9.980463 -9.973577 -9.969434 -9.964220 -9.959805 -9.955392 -9.953792 -9.934632 -9.930943 -9.898173 -7.686599 -5.710128 -5.705519 -5.695218 -0.977303 -0.953470 -0.944706 -0.940293 -0.900372 -0.860138 -0.823705 -0.790511 -0.757568 -0.719056 -0.708264 -0.697372 -0.638894 -0.635116 -0.606473 -0.591504 -0.577633 -0.553180 -0.542827 -0.532686 -0.514992 -0.502307 -0.482008 -0.472418 -0.462795 -0.457225 -0.449943 -0.432525 -0.421187 -0.411637 -0.407707 -0.404148 -0.397649 -0.394332 -0.387703 -0.379134 -0.367189 -0.353907 -0.348963 -0.340611 -0.321319 -0.318966 -0.317552 -0.306816 -0.303265 -0.296474 -0.283428 -0.264451 -0.254111 -0.250965 -0.245730 -0.238205 -0.229568 -0.220006 -0.202336 -0.199313 -0.196121 -0.059575 -0.036753 -0.020391 -0.011544 -0.002127 0.012406 0.038732 0.055267 0.063547 0.068988 0.077689 0.097946 0.100801 0.103651 0.106714 0.109930 0.111853 0.119551 0.127441 0.129521 0.135283 0.139758 0.145481 0.159065 0.161870 0.165587 0.170751 0.173499 0.181358 0.185054 0.190246 0.194518 0.201558 0.207266 0.216467 0.228701 0.233323 0.239166 0.243023 0.252233 0.262738 0.265744 0.268875 0.273312 0.281100 0.289115 0.289327 0.295691 0.302250 0.309264 0.318449 0.321607 0.331028 0.337981 0.339196 0.340347 0.346698 0.358431 0.365138 0.379857 0.387168 0.388511 0.393216 0.399882 0.408209 0.417239 0.422923 0.435193 0.440555 0.449617 0.463836 0.472872 0.485727 0.495234 0.505740 0.512757 0.524446 0.532112 0.539176 0.563737 0.574805 0.586380 0.591808 0.614491 0.617916 0.626055 0.633002 0.654531 0.656085 0.663161 0.669705 0.681598 0.714807 0.718672 0.728703 0.745303 0.766799 0.772903 0.793353 0.805886 0.819573 0.824195 0.832600 0.847033 0.861871 0.863147 0.877604 0.898158 0.924768 0.933751 0.941395 0.957694 0.974718 0.984876 0.999763 1.004024 1.017322 1.030555 1.033513 1.058152 1.059234 1.063313 1.072837 1.091882 1.116300 1.134266 1.153562 1.164145 1.179646 1.191994 1.208880 1.227631 1.261972 1.281438 1.289289 1.325351 1.343350 1.387211 1.444952 1.476598 1.488738 1.547787 1.616805 1.746941 1.794181 5.160332 5.174088 5.303244 7.419757 22.343563 22.411416 22.464564 22.501877 22.503647 22.520634 22.569779 22.586458 22.613202 22.628362 22.647102 22.713472 31.451152 31.482599 31.526108 31.546863 31.570972 41.453300 41.509125 41.546909 191.660568</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">121.096228 29.118110 29.117011 29.119280 22.043699 22.045898 22.047295 22.046221 22.046403 15.959568 15.956582 15.958872 15.952691 15.957747 15.955041 15.956634 15.958750 15.956239 15.951092 15.958041 15.957353 18.392931 17.452786 17.459957 17.473652 2.167127 2.192289 2.433704 2.436501 1.864423 1.952679 2.057992 2.130965 1.754229 1.707621 1.659019 1.794447 1.932644 1.728972 1.749385 1.707614 1.589121 1.584690 1.579771 1.575502 1.498088 1.581257 1.629851 1.461405 1.553783 1.591619 1.558271 1.475778 1.387233 1.088215 1.423878 1.329878 1.582468 1.338705 1.420920 1.458857 1.412878 1.338201 1.447426 1.359197 1.300535 1.580894 1.346862 2.074571 2.123074 1.996220 1.741532 2.016373 1.832572 2.123022 2.083466 1.777429 1.939783 2.238720 1.922334 1.863884 1.692687 1.775764 1.912227 1.956448 1.959460 1.951242 1.737829 1.764381 1.711304 1.456301 1.717037 1.576749 1.658961 1.756652 1.550029 1.791521 1.504030 1.583064 1.435202 1.762395 1.928458 1.861434 1.733924 1.880053 1.525528 1.317177 1.455720 1.369775 1.070276 1.296747 1.460360 1.834637 1.696201 1.750697 1.620817 1.587050 1.894892 1.706004 1.597345 1.501571 1.453561 1.779817 1.415922 1.568179 1.756970 1.771162 1.513729 1.444875 1.468220 1.663347 1.316446 1.762520 1.981275 1.773185 1.850438 1.739038 2.160022 1.951015 2.013366 2.124999 1.878968 2.182017 1.880557 2.390236 2.379644 2.391032 2.158209 2.262670 1.955240 2.181322 1.976241 2.891867 2.042904 2.010362 1.956289 2.159688 2.104378 2.177746 2.525017 2.392350 2.407061 3.255497 2.377668 2.420611 2.634369 2.460319 2.439379 2.436998 2.309221 2.401104 2.350684 2.122543 2.293360 2.107390 2.581900 2.455745 2.346372 2.613505 2.550639 2.794568 2.640839 2.637232 2.953598 2.813510 2.758454 2.985054 2.734435 2.822866 3.038734 2.796435 2.861672 2.578116 2.789127 2.980554 2.990157 2.876518 2.973829 2.759264 2.867627 2.980123 2.673908 2.748151 2.759744 2.628062 2.829342 2.900516 2.812886 2.779086 2.680045 2.842129 2.927162 2.854860 2.875974 2.817021 2.914355 3.166353 3.458958 3.059390 2.974193 3.983922 4.001064 3.911941 4.254596 4.695328 5.041018 5.114804 13.858106 13.866717 13.867880 29.727325 57.407429 57.413704 57.402477 57.406593 57.399662 57.405542 57.402409 57.400490 57.387096 57.382661 57.378183 57.395134 80.071595 80.072740 80.070542 80.070157 80.068694 105.852763 105.846772 105.843716 495.202925</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.358257285125D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6902.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T02:30:46.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S O O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.234057 -0.230048 -0.469607 -0.428728 -0.175473 -0.077955 -0.048097 -0.068338 -0.607463 -0.579584 -0.156182 -0.091897 -0.024914 -0.423747 0.146828 -0.203130 -0.599665 -0.107911 -0.671220 0.154238 -0.364036 0.337680 0.308663 0.284236 0.242351 0.230587 0.231405 0.361504 0.318587 0.257793 0.269891 0.345974 0.237073 0.231828 0.229127 0.237401 0.329607 0.339165</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <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">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <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>
                        </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="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74106 1.22733 0.97807 1.00821 1.07183 0.88329 1.79617 1.78895 1.80956 0.21183 0.21267 0.20951 0.66345 0.57459 0.83802 0.58347 0.35030 0.87845 1.13242 0.85929 0.94793 0.92274 1.06843 1.09563 1.23742 0.28395 0.29002 0.42057 1.13235 0.85945 0.94347 0.92655 1.17259 1.15013 1.11394 0.41767 0.36797 0.38003 1.13237 0.85949 0.94733 0.90868 1.09599 1.03002 1.30546 0.38764 0.24929 0.52074 1.15922 0.83093 0.83266 0.69810 0.98168 1.05183 1.05513 0.09343 0.23120 0.23309 1.15984 0.83025 0.88806 0.78181 0.95509 0.95621 0.98728 0.01605 0.23152 0.28348 1.15974 0.83033 0.88360 0.74309 1.03632 0.93189 0.96510 0.12392 0.15605 0.23419 1.15972 0.83040 0.88353 0.72781 1.10618 0.93090 0.90214 0.24454 0.15488 0.12478 1.15905 0.83135 0.82074 0.73875 0.98027 1.08542 1.09030 0.20325 0.34159 0.36031 1.17438 0.81398 0.71160 0.77478 0.84788 0.84035 0.91371 0.09895 0.10069 0.27473 1.17446 0.81400 0.74239 0.58764 0.93547 0.83523 0.77243 0.21924 0.03406 0.02201 1.17449 0.81397 0.75040 0.56426 0.80587 0.81635 0.89768 -0.00478 0.08149 0.14914 1.17451 0.81392 0.75260 0.53244 0.74175 0.92712 0.86782 0.02485 0.17019 0.06383 1.17442 0.81419 0.74572 0.62639 0.73685 0.94728 0.90047 0.05867 0.24623 0.14164 1.17428 0.81406 0.76852 0.25472 0.85539 0.86630 0.87493 0.02021 0.08123 0.12999 1.17444 0.81413 0.78370 0.44735 0.90989 0.84121 0.80850 0.09101 0.16481 0.15895 1.17436 0.81424 0.72103 0.75825 0.85889 0.82267 0.94655 0.15305 0.08383 0.24184 1.17420 0.81401 0.75223 0.37699 0.91905 0.86038 0.86566 -0.01358 0.15480 0.19214 1.17423 0.81440 0.72288 0.69067 0.92019 0.86780 0.92351 0.20964 0.13655 0.19954 1.17442 0.81407 0.77806 0.25112 0.89357 0.83583 0.81843 0.11822 0.08817 0.06591 1.17447 0.81424 0.78168 0.47167 0.83829 0.86895 0.84704 0.20384 0.17990 0.18904 0.50612 0.16430 0.51025 0.19848 0.51059 0.20775 0.51556 0.24756 0.51280 0.25973 0.51230 0.23899 0.48598 0.16349 0.50579 0.19439 0.51105 0.23563 0.50915 0.20606 0.48969 0.16729 0.50842 0.25979 0.50866 0.26347 0.50792 0.26428 0.51589 0.24217 0.48705 0.18153 0.48686 0.16941</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S O O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.173248 -0.258408 -0.464161 -0.437031 -0.167264 -0.089581 -0.064222 -0.064884 -0.611026 -0.551049 -0.136938 -0.048875 -0.069029 -0.391869 0.160366 -0.193989 -0.574694 -0.095874 -0.659419 0.162206 -0.369123 0.329589 0.291277 0.281659 0.236888 0.227475 0.248710 0.350531 0.299825 0.253313 0.284788 0.343015 0.231785 0.227877 0.227797 0.241946 0.331419 0.343722</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">6.39733072e-01 -6.84802787e-01 -6.26064071e-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">1.6260 -1.7406 -1.5913</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8646</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.7440 -114.8278 -132.3997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0409 3.8543 0.9430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4202 9.4960 -8.0758 -9.0409 3.8543 0.9430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-304.8503 -80.8929 41.6495 27.4980 -105.9195 -48.4056 -47.9009 -29.1808 16.2544 1.1719</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6547.3628 -2267.6079 -883.3315 118.0877 -36.2721 -34.0763 -143.3139 -271.8110 -143.0781 -1320.8257 -1147.6421 -527.7603 -12.1895 -90.8921 -5.1194</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">-1363.6624525</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.048E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.789E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.0558869,7.0600561,-6.0041692,-6.7216771,2.8655855,0.7011344</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N5O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6397331 -0.6848028 -0.6260641</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="3.06170897"
                        y3="1.72016132"
                        z3="0.05799537">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027170 -0.000018813 -0.000016571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026437 0.000085076 -0.000012656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011358 0.000017857 -0.000018971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000043145 0.000018784 0.000037839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000028370 -0.000029044 -0.000005033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014006 -0.000002280 -0.000008576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006537 0.000049005 -0.000015341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005441 0.000028906 -0.000024486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007195 0.000000823 -0.000013399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000030747 0.000061888 0.000003316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023087 -0.000044679 0.000047854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000030407 -0.000116132 0.000069415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017051 0.000029795 -0.000048045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000061911 -0.000011217 -0.000011908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015491 0.000011418 -0.000059985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026066 0.000017000 0.000023988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010848 -0.000062942 -0.000012987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007321 -0.000003787 0.000036557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018188 0.000058503 0.000012366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000870 0.000000254 -0.000003556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006112 -0.000072025 0.000079049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007635 -0.000004980 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006728 0.000008414 -0.000007564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004350 -0.000002933 -0.000006751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002770 -0.000011282 0.000011915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009285 0.000001395 0.000008143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010377 0.000006059 -0.000006109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004575 -0.000027912 0.000013314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011418 0.000000149 -0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002334 0.000001046 -0.000007025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000224 0.000009550 -0.000010530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001012 -0.000009502 -0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003232 -0.000005180 -0.000014020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001798 -0.000010499 -0.000013580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002331 -0.000009350 -0.000016353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007099 0.000031856 -0.000028478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001045 0.000007259 0.000009599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001738 -0.000002476 0.000012248</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.44006352"
                        y3="-1.42189981"
                        z3="0.96982791"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.38359975"
                        y3="-1.61796959"
                        z3="-2.08428041"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.14370243"
                        y3="-2.09541304"
                        z3="0.92641155"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.36587597"
                        y3="-0.43267629"
                        z3="-0.28187249"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.03199072"
                        y3="-1.34542385"
                        z3="-1.5701715"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.69554082"
                        y3="1.25631229"
                        z3="0.96846159"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.0725034"
                        y3="1.20760195"
                        z3="0.33394404"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.94272964"
                        y3="-0.27912998"
                        z3="-1.28546431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0347251"
                        y3="0.29200526"
                        z3="-0.64909796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.93026017"
                        y3="-0.94291667"
                        z3="-0.88837339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.93962498"
                        y3="-0.18639941"
                        z3="0.3462679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75111422"
                        y3="-1.80087826"
                        z3="0.38585823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86170336"
                        y3="-1.57350908"
                        z3="1.43181708"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5429654"
                        y3="0.24160476"
                        z3="0.06891191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72002987"
                        y3="-1.37062952"
                        z3="-1.27006157"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.73560812"
                        y3="3.08757567"
                        z3="-0.03182132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.55843511"
                        y3="-0.33677957"
                        z3="-0.73691069"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.32674409"
                        y3="4.38948696"
                        z3="0.52523156"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.87258277"
                        y3="0.19003754"
                        z3="-0.5720278"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.99621809"
                        y3="1.67524406"
                        z3="1.0373386"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6027028"
                        y3="0.63129805"
                        z3="-1.60374038"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74371927"
                        y3="0.54963961"
                        z3="1.14496526"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99188988"
                        y3="-0.67729951"
                        z3="-1.04615381"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.68864548"
                        y3="-2.876516"
                        z3="0.12839245"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56746304"
                        y3="-2.04387174"
                        z3="2.38992352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.02515163"
                        y3="-0.49676351"
                        z3="1.60156801"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02318204"
                        y3="-2.31143416"
                        z3="-2.38505537"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.02689995"
                        y3="-2.01323873"
                        z3="-1.72978911"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.44863708"
                        y3="3.19321558"
                        z3="-1.09272658"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.85637294"
                        y3="2.76187124"
                        z3="0.55067911"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.16724771"
                        y3="-3.07796093"
                        z3="1.04504808"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.62022666"
                        y3="4.27595252"
                        z3="1.58378416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21429034"
                        y3="4.70964919"
                        z3="-0.04889123"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57265807"
                        y3="5.19560074"
                        z3="0.46656139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.20614423"
                        y3="2.48574329"
                        z3="1.74163142"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.86019273"
                        y3="0.13220331"
                        z3="-1.12796336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.81193586"
                        y3="-1.03288969"
                        z3="-1.95661688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2250999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234983</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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N5O3S)]</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="3.06171"
                        y3="1.72016"
                        z3="0.0580"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.44006"
                        y3="-1.4219"
                        z3="0.96983"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3836"
                        y3="-1.61797"
                        z3="-2.08428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.1437"
                        y3="-2.09541"
                        z3="0.92641"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.36588"
                        y3="-0.43268"
                        z3="-0.28187"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.03199"
                        y3="-1.34542"
                        z3="-1.57017"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.69554"
                        y3="1.25631"
                        z3="0.96846"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.0725"
                        y3="1.2076"
                        z3="0.33394"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.94273"
                        y3="-0.27913"
                        z3="-1.28546"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03472"
                        y3="0.29201"
                        z3="-0.6491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.93026"
                        y3="-0.94292"
                        z3="-0.88837"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.93963"
                        y3="-0.1864"
                        z3="0.34627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75111"
                        y3="-1.80088"
                        z3="0.38586"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8617"
                        y3="-1.57351"
                        z3="1.43182"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.54297"
                        y3="0.24161"
                        z3="0.06891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72003"
                        y3="-1.37063"
                        z3="-1.27006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.73561"
                        y3="3.08758"
                        z3="-0.03182"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.55844"
                        y3="-0.33678"
                        z3="-0.73691"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.32674"
                        y3="4.38949"
                        z3="0.52523"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.87258"
                        y3="0.19004"
                        z3="-0.57203"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.99622"
                        y3="1.67524"
                        z3="1.03734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6027"
                        y3="0.6313"
                        z3="-1.60374"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74372"
                        y3="0.54964"
                        z3="1.14497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99189"
                        y3="-0.6773"
                        z3="-1.04615"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.68865"
                        y3="-2.87652"
                        z3="0.12839"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56746"
                        y3="-2.04387"
                        z3="2.38992"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.02515"
                        y3="-0.49676"
                        z3="1.60157"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02318"
                        y3="-2.31143"
                        z3="-2.38506"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0269"
                        y3="-2.01324"
                        z3="-1.72979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.44864"
                        y3="3.19322"
                        z3="-1.09273"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.85637"
                        y3="2.76187"
                        z3="0.55068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.16725"
                        y3="-3.07796"
                        z3="1.04505"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.62023"
                        y3="4.27595"
                        z3="1.58378"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21429"
                        y3="4.70965"
                        z3="-0.04889"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57266"
                        y3="5.1956"
                        z3="0.46656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.20614"
                        y3="2.48574"
                        z3="1.74163"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.86019"
                        y3="0.1322"
                        z3="-1.12796"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.81194"
                        y3="-1.03289"
                        z3="-1.95662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C12H17N5O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2250999999998</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/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/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-16246.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=000234983-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">000234983</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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="38">0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.000324 0.000074 0.079732 0.026462</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">-8.312290e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1880.9719716086</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="3.061709"
                                 y3="1.720161"
                                 z3="0.057995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.440064"
                                 y3="-1.4219"
                                 z3="0.969828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3836"
                                 y3="-1.61797"
                                 z3="-2.08428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.143702"
                                 y3="-2.095413"
                                 z3="0.926412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.365876"
                                 y3="-0.432676"
                                 z3="-0.281872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.031991"
                                 y3="-1.345424"
                                 z3="-1.570172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.695541"
                                 y3="1.256312"
                                 z3="0.968462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.072503"
                                 y3="1.207602"
                                 z3="0.333944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.94273"
                                 y3="-0.27913"
                                 z3="-1.285464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.034725"
                                 y3="0.292005"
                                 z3="-0.649098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.93026"
                                 y3="-0.942917"
                                 z3="-0.888373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.939625"
                                 y3="-0.186399"
                                 z3="0.346268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.751114"
                                 y3="-1.800878"
                                 z3="0.385858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.861703"
                                 y3="-1.573509"
                                 z3="1.431817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.542965"
                                 y3="0.241605"
                                 z3="0.068912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.72003"
                                 y3="-1.37063"
                                 z3="-1.270062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.735608"
                                 y3="3.087576"
                                 z3="-0.031821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.558435"
                                 y3="-0.33678"
                                 z3="-0.736911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.326744"
                                 y3="4.389487"
                                 z3="0.525232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.872583"
                                 y3="0.190038"
                                 z3="-0.572028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.996218"
                                 y3="1.675244"
                                 z3="1.037339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.602703"
                                 y3="0.631298"
                                 z3="-1.60374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.743719"
                                 y3="0.54964"
                                 z3="1.144965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.99189"
                                 y3="-0.6773"
                                 z3="-1.046154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.688645"
                                 y3="-2.876516"
                                 z3="0.128392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.567463"
                                 y3="-2.043872"
                                 z3="2.389924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.025152"
                                 y3="-0.496764"
                                 z3="1.601568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.023182"
                                 y3="-2.311434"
                                 z3="-2.385055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.0269"
                                 y3="-2.013239"
                                 z3="-1.729789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.448637"
                                 y3="3.193216"
                                 z3="-1.092727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.856373"
                                 y3="2.761871"
                                 z3="0.550679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.167248"
                                 y3="-3.077961"
                                 z3="1.045048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.620227"
                                 y3="4.275953"
                                 z3="1.583784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.21429"
                                 y3="4.709649"
                                 z3="-0.048891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.572658"
                                 y3="5.195601"
                                 z3="0.466561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.206144"
                                 y3="2.485743"
                                 z3="1.741631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.860193"
                                 y3="0.132203"
                                 z3="-1.127963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.811936"
                                 y3="-1.03289"
                                 z3="-1.956617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2250999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/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">C12H17N5O3S</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="2.410699"
                                 y3="1.789263"
                                 z3="-0.457469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.204999"
                                 y3="-1.211598"
                                 z3="1.238067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.870964"
                                 y3="-1.96461"
                                 z3="-1.802614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.936739"
                                 y3="-1.585897"
                                 z3="0.911788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.800906"
                                 y3="-0.649964"
                                 z3="0.026602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.481409"
                                 y3="-1.939189"
                                 z3="-0.85803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.168976"
                                 y3="1.152445"
                                 z3="1.057976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.578347"
                                 y3="0.785817"
                                 z3="0.718194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.444328"
                                 y3="-1.069338"
                                 z3="-0.464442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.469686"
                                 y3="0.168893"
                                 z3="-0.745919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.457725"
                                 y3="-1.014421"
                                 z3="-0.834328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.526814"
                                 y3="-0.176344"
                                 z3="0.441798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.486405"
                                 y3="-1.599554"
                                 z3="0.596984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.662389"
                                 y3="-1.07268"
                                 z3="1.444686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.001186"
                                 y3="-0.012145"
                                 z3="0.366833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.151075"
                                 y3="-1.79805"
                                 z3="-0.708912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.95187"
                                 y3="2.999332"
                                 z3="-0.667192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.025162"
                                 y3="-0.823728"
                                 z3="-0.188023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.459654"
                                 y3="4.43109"
                                 z3="-0.450516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.363983"
                                 y3="-0.379171"
                                 z3="0.016025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.492717"
                                 y3="1.472888"
                                 z3="1.188496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.917721"
                                 y3="0.266859"
                                 z3="-1.693991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.334479"
                                 y3="0.692158"
                                 z3="1.095068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.467787"
                                 y3="-0.704817"
                                 z3="-1.160556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.507888"
                                 y3="-2.706733"
                                 z3="0.567299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.508443"
                                 y3="-1.354837"
                                 z3="2.504155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.732537"
                                 y3="0.025253"
                                 z3="1.377363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.545486"
                                 y3="-2.652999"
                                 z3="-2.029689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.390316"
                                 y3="-2.461521"
                                 z3="-1.112956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.556933"
                                 y3="2.858788"
                                 z3="-1.688616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.168564"
                                 y3="2.733955"
                                 z3="0.06387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.069596"
                                 y3="-2.517224"
                                 z3="1.220022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.861608"
                                 y3="4.56396"
                                 z3="0.569451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.252536"
                                 y3="4.693462"
                                 z3="-1.173258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.626519"
                                 y3="5.145431"
                                 z3="-0.582846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.715301"
                                 y3="2.393216"
                                 z3="1.736636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.379373"
                                 y3="-0.707699"
                                 z3="-0.289379">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.302675"
                                 y3="-1.933674"
                                 z3="-0.982675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H17N5O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2250999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4308692 0.1767514 0.1424408</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= 13530 NPrTT= 68387 LenC2= 11762 LenP2D= 36812.</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= 252 RedAO= T EigKep= 1.59D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 242 242 243 243 243 MxSgAt= 38 MxSgA2= 38.</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">-1363.35842635086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.37266662233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014240271476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.61803601406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245369391727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.60665808706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011377926997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.65481512016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048157033097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66202560601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007210485849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66241165084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386044831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247236353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060712689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247916358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006800048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247416489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004998686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247435717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247453816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247485607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247486714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247486753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247486768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247486773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.66247486771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1363.66247487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358257034655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.963390195130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.360498713999e+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=516428971.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212578 IEndB=      212578 NGot=   939524096 MDV=   431192138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192138 LenY=   431128193</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=  31878 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523460 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=516227698.</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= 31878 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.43D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.87D+02 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 6.55D-01 7.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.53D-04 1.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.08D-07 2.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.16D-11 2.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.80D-15 3.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 561 with 117 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 192.15 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">250.172 -10.287 199.174 3.969 22.780 127.114</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.598 -12.457 357.531 13.584 73.671 227.910</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">PT3546.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T02:45:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.08574 -18.78636 -18.78454 -18.77820 -14.06320 -14.02297 -14.00275 -14.00246 -13.99456 -10.00718 -9.99327 -9.98047 -9.97359 -9.96944 -9.96420 -9.95981 -9.95539 -9.95379 -9.93463 -9.93094 -9.89817 -7.68659 -5.71012 -5.70552 -5.69521 -0.97731 -0.95347 -0.94471 -0.94029 -0.90037 -0.86014 -0.82370 -0.79051 -0.75756 -0.71906 -0.70826 -0.69737 -0.63889 -0.63512 -0.60647 -0.59150 -0.57763 -0.55318 -0.54283 -0.53268 -0.51499 -0.50230 -0.48201 -0.47243 -0.46279 -0.45722 -0.44994 -0.43253 -0.42119 -0.41164 -0.40771 -0.40415 -0.39764 -0.39433 -0.38770 -0.37913 -0.36719 -0.35390 -0.34896 -0.34061 -0.32132 -0.31897 -0.31755 -0.30682 -0.30327 -0.29647 -0.28342 -0.26445 -0.25411 -0.25097 -0.24574 -0.23820 -0.22956 -0.22002 -0.20233 -0.19930 -0.19612</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.05957 -0.03676 -0.02040 -0.01153 -0.00214 0.01240 0.03873 0.05526 0.06354 0.06897 0.07767 0.09793 0.10079 0.10366 0.10671 0.10993 0.11185 0.11955 0.12745 0.12951 0.13528 0.13975 0.14549 0.15907 0.16188 0.16559 0.17076 0.17350 0.18137 0.18505 0.19025 0.19452 0.20156 0.20728 0.21647 0.22871 0.23334 0.23917 0.24304 0.25222 0.26274 0.26573 0.26889 0.27329 0.28110 0.28912 0.28933 0.29572 0.30226 0.30926 0.31845 0.32148 0.33104 0.33798 0.33918 0.34034 0.34671 0.35845 0.36516 0.37985 0.38715 0.38845 0.39319 0.39988 0.40822 0.41727 0.42293 0.43518 0.44058 0.44955 0.46382 0.47287 0.48573 0.49517 0.50575 0.51275 0.52445 0.53207 0.53915 0.56372 0.57480 0.58637 0.59180 0.61449 0.61789 0.62608 0.63301 0.65449 0.65610 0.66316 0.66972 0.68161 0.71480 0.71866 0.72865 0.74528 0.76679 0.77289 0.79333 0.80585 0.81958 0.82420 0.83262 0.84705 0.86187 0.86315 0.87761 0.89817 0.92477 0.93375 0.94137 0.95769 0.97471 0.98487 0.99975 1.00403 1.01732 1.03055 1.03353 1.05817 1.05924 1.06332 1.07284 1.09189 1.11630 1.13428 1.15355 1.16412 1.17965 1.19199 1.20885 1.22764 1.26197 1.28145 1.28927 1.32538 1.34337 1.38722 1.44492 1.47658 1.48874 1.54780 1.61680 1.74688 1.79418 5.16033 5.17411 5.30323 7.41976 22.34356 22.41141 22.46457 22.50188 22.50365 22.52064 22.56978 22.58645 22.61320 22.62836 22.64710 22.71347 31.45116 31.48260 31.52611 31.54687 31.57098 41.45330 41.50910 41.54689 191.66058</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S O O O N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.173447 -0.258222 -0.464036 -0.437031 -0.167220 -0.089535 -0.064080 -0.064970 -0.611074 -0.550762 -0.137425 -0.049363 -0.068977 -0.391931 0.159991 -0.193761 -0.574677 -0.095865 -0.659416 0.162385 -0.369202 0.329584 0.291285 0.281721 0.236947 0.227479 0.248729 0.350542 0.299789 0.253304 0.284782 0.343015 0.231775 0.227870 0.227792 0.241962 0.331416 0.343733</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.173447 -0.258222 -0.113494 -0.094017 -0.167220 -0.089535 -0.064080 -0.064970 0.064075 -0.221178 0.144296 0.241921 0.167970 0.084278 0.159991 0.106028 -0.036591 -0.095865 0.028021 0.162385 -0.127240</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">6.43344410e-01 -7.47578008e-01 -5.45643326e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.50171937e+02 -1.02866725e+01 1.99174413e+02 3.96935427e+00 2.27803487e+01 1.27113771e+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">-5.7861 -0.0006 0.0015 0.0018 2.1972 5.9544 17.1786 22.3475 40.4407</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">16.0699 22.1270 40.2231 52.9052 57.6866 77.4934 101.7136 108.6984 122.4616 150.2727 161.8627 193.5772 213.4552 215.4422 224.8071 236.2689 256.5851 265.2072 274.6605 283.1346 300.9128 326.5867 367.1478 403.6077 453.0557 498.8245 509.0251 509.6291 545.8026 550.6430 564.0004 615.2173 619.9674 646.6859 665.2716 671.3834 708.3762 723.6410 768.0952 791.4406 796.1242 823.6052 845.8352 849.1466 855.6093 891.3374 925.8549 927.8539 943.4160 960.0914 965.0935 996.1851 1009.9440 1019.3088 1036.4115 1041.1879 1057.1065 1069.9575 1084.9698 1130.7634 1149.9634 1167.4230 1179.2808 1195.6415 1216.9040 1234.3276 1241.4891 1252.1957 1270.0786 1273.8820 1293.0272 1300.3482 1312.6895 1315.3919 1316.4283 1332.6467 1359.9794 1367.2596 1379.4394 1382.6470 1396.3967 1399.6576 1430.9111 1463.1021 1463.1819 1470.4418 1472.4867 1482.6694 1541.7471 1578.5457 1632.1619 2987.7771 3002.5303 3004.4055 3009.8942 3031.4495 3050.4151 3071.7247 3074.8868 3082.8309 3092.3568 3100.6339 3164.8044 3241.6652 3540.7631 3570.8842 3570.9385 3696.2662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.4755 5.5114 4.0658 6.1941 3.8970 2.3212 4.7410 5.4496 4.4741 5.5059 5.6165 6.5178 4.5160 5.3706 3.5625 1.2384 1.6437 2.1022 1.9934 3.5212 1.7627 3.6909 6.5766 4.2092 6.2415 4.4110 1.2387 8.4497 1.0452 4.4014 4.0692 5.3107 7.3645 5.1922 8.6213 7.2461 7.2320 5.7723 5.2584 1.1674 8.2266 4.6388 2.8485 1.5296 4.8832 4.5958 2.7746 1.5001 3.6677 2.4673 4.4949 1.8176 3.7705 4.8377 1.2700 2.2126 2.1945 2.3039 1.8806 3.4516 1.4777 1.2845 1.7489 1.3608 2.3677 1.5168 1.2353 1.6561 1.6615 1.6792 1.2643 5.8343 1.3953 2.1700 1.7452 1.3401 2.4763 1.2257 1.4134 3.3368 1.2102 1.4371 2.9411 2.0117 1.4699 1.0397 1.0771 1.0478 8.0474 1.8602 2.7818 1.0353 1.0860 1.0630 1.0571 1.0867 1.0870 1.0938 1.0983 1.0989 1.1039 1.1047 1.0920 1.1001 1.0442 1.0664 1.0667 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0008 0.0016 0.0039 0.0102 0.0076 0.0082 0.0289 0.0379 0.0395 0.0733 0.0867 0.1439 0.1212 0.1469 0.1061 0.0407 0.0638 0.0871 0.0886 0.1663 0.0940 0.2319 0.5223 0.4040 0.7548 0.6467 0.1891 1.2930 0.1835 0.7863 0.7626 1.1843 1.6677 1.2793 2.2481 1.9244 2.1381 1.7809 1.8278 0.4308 3.0721 1.8539 1.2007 0.6498 2.1062 2.1513 1.4013 0.7609 1.9233 1.3400 2.4667 1.0627 2.2659 2.9614 0.8037 1.4132 1.4449 1.5540 1.3043 2.6003 1.1513 1.0315 1.4330 1.1461 2.0658 1.3616 1.1218 1.5299 1.5791 1.6055 1.2454 5.8124 1.4166 2.2122 1.7819 1.4023 2.6985 1.3500 1.5846 3.7584 1.3903 1.6587 3.5480 2.5372 1.8541 1.3245 1.3759 1.3572 11.2702 2.7311 4.3662 5.4454 5.7685 5.6533 5.6425 5.8836 5.9592 6.0804 6.1184 6.1534 6.2198 6.2575 6.4440 6.8113 7.7130 8.0117 8.0139 8.8998</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.5715 0.0117 0.8994 1.2020 1.2262 3.3562 6.7018 4.5286 0.6647 2.3767 2.2117 4.0836 0.7000 6.8754 19.7979 2.3685 114.4411 80.6237 32.6114 10.0519 65.6578 23.8614 1.2317 9.9354 0.3392 24.4545 264.7804 4.9305 1.5785 5.1911 0.6030 2.6373 5.9616 49.4068 8.2330 19.1883 3.3317 9.6964 31.4563 10.7033 9.5760 36.8786 26.4662 8.8878 5.6791 23.6692 55.2066 21.2648 18.7566 5.3443 120.1788 25.9406 76.0050 123.7467 8.0923 48.0906 20.5258 1.9329 6.3653 17.6872 3.1010 46.7373 61.1246 7.7495 64.2369 62.0795 2.9598 5.4452 63.2244 91.4152 10.0406 20.1356 7.7082 7.8504 11.0112 21.3183 75.9076 3.1995 3.6092 15.7701 22.6928 4.5203 80.3330 15.5212 17.0044 15.8458 9.1769 7.8572 56.3227 35.6784 642.0425 31.2488 43.6014 32.0139 11.4732 10.7636 4.6492 4.4747 1.1601 19.9515 15.5077 35.4277 17.0687 16.8098 127.6856 6.8957 10.2794 48.3547</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 8 8 8 7 7 7 7 7 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</array>
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                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2250999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,21,16,13,18,11,10,20,15,12,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38SOOONN2N2N2NCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s5s10;s2s11;s4s13;s5s7;s5s6;s1;s6s15;s17;s8s9s18;s7s8;s10;s12;s11;s13;s14;s14;s3;s16;s17;s17;s4;s19;s19;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
