<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.74988"
                        y3="-1.31223"
                        z3="1.13585"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.54882"
                        y3="1.74829"
                        z3="0.28937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.11801"
                        y3="2.57102"
                        z3="-0.39422"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.68673"
                        y3="1.64869"
                        z3="-1.84436"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.76844"
                        y3="-0.75401"
                        z3="-0.98783"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.91605"
                        y3="-1.78902"
                        z3="2.49133"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.31299"
                        y3="-2.01677"
                        z3="0.00882"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.04286"
                        y3="1.83954"
                        z3="-0.70081"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.43378"
                        y3="0.26562"
                        z3="1.11493"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.74506"
                        y3="0.36708"
                        z3="0.69915"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.04883"
                        y3="-0.47222"
                        z3="0.10149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.17204"
                        y3="0.47312"
                        z3="0.30765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.9525"
                        y3="1.07785"
                        z3="1.49624"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.69808"
                        y3="2.28809"
                        z3="0.9160"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.95941"
                        y3="0.83387"
                        z3="-0.11418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.25939"
                        y3="1.57221"
                        z3="-0.79879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.82528"
                        y3="2.9079"
                        z3="-1.38412"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89899"
                        y3="-0.82462"
                        z3="-0.15832"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.06562"
                        y3="3.28106"
                        z3="-0.56433"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.06712"
                        y3="-1.02053"
                        z3="0.85601"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.50443"
                        y3="-2.09033"
                        z3="0.5237"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.64302"
                        y3="-0.57779"
                        z3="0.42505"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.14608"
                        y3="-1.29955"
                        z3="1.87113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.63175"
                        y3="-0.51918"
                        z3="-0.37594"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.21685"
                        y3="-1.07774"
                        z3="1.66696"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.27303"
                        y3="-0.29199"
                        z3="-0.60153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.64671"
                        y3="0.35317"
                        z3="1.95704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.25926"
                        y3="1.38873"
                        z3="2.30669"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.76961"
                        y3="2.10056"
                        z3="0.72865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.55716"
                        y3="3.21954"
                        z3="1.48851"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.19034"
                        y3="0.04374"
                        z3="-0.88412"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17498"
                        y3="3.78883"
                        z3="-1.56711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.12402"
                        y3="2.52338"
                        z3="-2.38797"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41866"
                        y3="2.24526"
                        z3="0.00995"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.86469"
                        y3="4.07484"
                        z3="0.17515"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.89977"
                        y3="3.62523"
                        z3="-1.2006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.67451"
                        y3="0.75415"
                        z3="1.98576"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.63304"
                        y3="-2.54611"
                        z3="0.01571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.23242"
                        y3="-1.96511"
                        z3="1.57761"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.31221"
                        y3="-2.83855"
                        z3="0.46565"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.49361"
                        y3="-1.69217"
                        z3="2.8366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.35133"
                        y3="-0.2974"
                        z3="-1.17519"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.93482"
                        y3="-1.28688"
                        z3="2.45768"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.07429"
                        y3="0.09702"
                        z3="-1.56136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3142999999998</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/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/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-10977.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=000281345.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281345</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 17 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">6 7 9 20 15 19 14 16 16 18 15 17 34 15 37 11 12 22 13 16 18 14 27 28 29 30 31 19 32 33 21 35 36 23 24 38 39 40 25 26 25 41 26 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4465 1.4435 1.7198 1.7306 1.8776 1.8198 1.4605 1.3779 1.1946 1.2038 1.4817 1.4901 1.0293 1.4526 1.0271 1.2435 1.4835 1.4464 1.5452 1.562 1.5588 1.5353 1.1043 1.1109 1.1038 1.1024 1.1271 1.5329 1.1101 1.1157 1.4909 1.1033 1.1041 1.3988 1.3995 1.1069 1.0956 1.1026 1.405 1.4052 1.3959 1.0987 1.3959 1.0981 1.0883 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 6 6 7 7 9 15 14 15 15 17 1 1 15 11 10 10 10 10 13 13 16 12 12 12 14 14 27 3 3 3 13 13 29 2 2 2 8 8 9 3 3 4 8 8 8 19 19 32 5 5 12 2 2 2 17 17 35 1 1 23 18 18 18 38 38 39 11 11 25 20 20 25 20 20 26 22 22 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 9 20 9 20 20 19 16 17 34 34 15 37 37 12 22 13 16 18 16 18 18 14 27 28 27 28 28 13 29 30 29 30 30 8 9 31 9 31 31 4 12 12 19 32 33 32 33 33 12 21 21 17 35 36 35 36 36 23 24 24 38 39 40 39 40 40 25 26 26 25 41 41 26 42 42 23 43 43 24 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">121.7324 105.553 108.5896 106.4492 109.593 103.3003 94.8535 111.7443 110.0821 111.671 110.6383 120.8707 121.2827 116.5221 117.3841 119.0719 108.109 106.9192 117.903 103.9605 108.6766 110.3639 105.2521 112.4382 110.825 111.698 110.988 105.755 107.3894 105.4379 104.5627 113.6804 114.0597 110.841 106.1511 108.3597 108.3484 112.1281 109.3946 112.2048 120.6184 109.6897 129.6603 110.7415 109.6906 107.8232 111.6517 110.391 106.381 119.6043 123.7919 116.5271 105.1112 109.8715 109.4072 112.7203 112.2714 107.4311 119.2926 120.3449 120.3612 110.3632 114.124 110.9858 107.0426 105.8526 108.0647 121.2331 117.0856 121.3584 120.3356 120.0485 119.6156 120.2222 120.6118 119.1658 118.817 120.6972 120.4857 118.9044 120.4686 120.6263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">6 6 7 7 20 20 6 6 7 7 9 9 19 19 19 15 15 15 16 16 16 14 14 17 17 17 34 34 34 15 15 15 34 34 34 1 1 1 37 37 37 12 11 11 11 10 10 10 10 10 16 16 16 18 18 18 10 10 13 13 18 18 10 10 13 13 16 16 12 12 12 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 5 5 5 12 12 12 1 1 24 24 1 1 23 23 11 11 26 26 11 11 25 25 20 20 41 41 20 20 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">9 9 9 9 9 9 20 20 20 20 20 20 15 15 15 19 19 19 14 14 14 16 16 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 11 12 12 12 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">15 37 15 37 15 37 23 24 23 24 23 24 8 9 31 17 35 36 13 29 30 4 12 2 9 31 2 9 31 19 32 33 19 32 33 2 8 31 2 8 31 22 13 16 18 25 26 14 27 28 14 27 28 14 27 28 3 4 3 4 3 4 5 21 5 21 5 21 3 29 30 3 29 30 3 29 30 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 22 43 22 43 22 44 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">153.9271 -12.4745 23.2787 -143.1229 -92.1305 101.4679 -1.9697 178.4509 133.1617 -46.4177 -113.6973 66.7233 -9.0546 -129.6719 108.3507 -12.1159 109.4174 -132.8695 9.6844 -111.8566 131.2015 -179.3057 -1.1597 28.791 146.9396 -87.9142 -94.5142 23.6344 148.7806 -40.4266 -164.107 80.4446 83.4799 -40.2005 -155.6489 -139.4748 103.6952 -19.8898 27.5479 -89.2822 147.1328 178.102 156.452 -92.1535 32.782 69.0849 -117.3559 126.1877 -111.9958 6.1274 12.8091 134.6256 -107.2512 -104.7419 17.0746 135.1978 -121.8755 56.0519 -7.6458 170.2817 108.7293 -73.3433 -147.7212 35.3451 88.8937 -88.04 -24.504 158.5623 -13.9674 102.2601 -129.3319 -136.2631 -20.0356 108.3723 105.9851 -137.7874 -9.3794 31.2447 -88.4102 150.0946 153.7905 34.1357 -87.3595 -88.092 152.2531 30.7579 96.1147 -143.3045 -20.9145 -87.0934 33.4874 155.8774 -179.7335 0.4739 -0.1542 -179.9467 179.636 -0.5103 0.0611 179.9148 172.8603 -7.2745 -0.4232 179.442 -173.218 6.4952 0.3327 -179.9542 0.3297 -179.5358 -179.8768 0.2577 -0.1475 -179.8602 179.9966 0.284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 15194 LenP2D= 45529.</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= 312 RedAO= T EigKep= 6.20D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 40 out of a maximum of 254</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="126">0.00103 0.00141 0.00283 0.00344 0.00412 0.00493 0.00596 0.00704 0.00817 0.00943 0.01436 0.01595 0.01744 0.01900 0.02060 0.02079 0.02103 0.02119 0.02130 0.02190 0.02328 0.02518 0.02550 0.02567 0.03420 0.03862 0.04191 0.04410 0.05048 0.05305 0.05535 0.05603 0.05781 0.06052 0.06392 0.06774 0.06887 0.07278 0.07468 0.07602 0.08495 0.08717 0.08807 0.09102 0.09666 0.09734 0.10134 0.10754 0.10812 0.10983 0.11342 0.11620 0.11943 0.12512 0.13521 0.14147 0.15301 0.15792 0.15842 0.15927 0.15995 0.16010 0.16328 0.17621 0.18178 0.18679 0.19573 0.20282 0.21019 0.21469 0.21820 0.22289 0.22646 0.23205 0.23403 0.23970 0.24659 0.24880 0.25092 0.25430 0.26189 0.26533 0.27031 0.27406 0.27696 0.28311 0.28984 0.30305 0.31194 0.31622 0.31880 0.32143 0.32497 0.32599 0.32739 0.32962 0.33213 0.33243 0.33304 0.33336 0.33389 0.33465 0.33536 0.33832 0.33904 0.34135 0.34425 0.34542 0.35021 0.35272 0.38388 0.40981 0.41824 0.42622 0.43017 0.44513 0.45103 0.45440 0.45858 0.46341 0.47033 0.58490 0.83436 0.97437 1.00658 1.06945</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.68150329D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116165 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">3.07544 3.07999 3.59363 3.56441 3.80215 3.57333 2.82601 2.63900 2.33115 2.37421 2.73179 2.78769 1.94934 2.76268 1.95728 2.45887 2.80272 2.72326 2.93520 2.99363 2.95559 2.91599 2.08424 2.08606 2.08290 2.07813 2.08489 2.96138 2.08445 2.08703 2.86393 2.08284 2.08169 2.65977 2.65238 2.08842 2.08732 2.08080 2.68926 2.68065 2.65795 2.06897 2.66551 2.06683 2.06672 2.06750 2.14125 1.83361 1.88896 1.90370 1.88302 1.78009 1.55670 1.92328 1.91721 1.91150 1.97387 1.98411 1.82690 2.00134 1.95368 2.00043 1.92334 1.89114 2.04323 1.78976 1.90069 1.89846 1.80662 1.98121 1.87671 1.95512 1.94644 1.89603 1.83248 1.87196 1.85829 1.96770 1.99079 1.93236 1.86071 1.89489 1.82458 1.92236 1.95698 1.99585 2.16029 1.90128 2.22102 1.89075 1.92318 1.90447 1.94529 1.90635 1.89343 2.07453 2.13885 2.06631 1.84458 1.90965 1.88795 1.94969 1.94863 1.92063 2.04943 2.06372 2.16989 1.90005 1.95428 1.90675 1.86569 1.90412 1.93183 2.17407 1.99936 2.10975 2.05714 2.09494 2.13098 2.04622 2.10966 2.12730 2.08616 2.07957 2.11745 2.09719 2.06879 2.11714 2.58334 0.38650 0.25832 -1.93853 -1.73024 2.35610 0.23970 -2.88479 2.59114 -0.53335 -1.68823 1.47047 -0.17212 -2.24279 1.90326 -0.27851 1.82323 -2.36769 0.40078 -1.69619 2.51771 3.09172 -0.08466 0.61586 2.66848 -1.37095 -1.56196 0.49066 2.73441 -0.87555 -3.00782 1.19818 1.26584 -0.86643 -2.94361 -2.54656 1.70529 -0.51706 -0.44543 -2.47677 1.58407 3.07628 2.95939 -1.37838 0.77520 0.04329 -3.10079 2.49234 -1.66725 0.43046 0.48190 2.60551 -1.57997 -1.52752 0.59608 2.69379 -2.29316 0.81211 -0.25949 2.84578 1.75155 -1.42637 -2.72652 0.50244 1.36119 -1.69305 -0.57669 2.65226 -0.54582 1.48640 -2.57341 -2.68683 -0.65461 1.56876 1.46695 -2.78402 -0.56065 0.68830 -1.38706 2.73706 2.80700 0.73164 -1.42742 -1.38424 2.82358 0.66452 1.78383 -2.44036 -0.29395 -1.44854 0.61047 2.75687 -3.12769 -0.00313 -0.00434 3.12022 3.12660 -0.01472 0.00339 -3.13793 -3.13955 -0.00053 0.00468 -3.13948 3.13831 0.00888 -0.00567 -3.13510 0.00019 -3.13877 -3.12400 0.02022 0.00168 3.13077 -3.14018 -0.01109</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000063 0.000010 0.005497 0.001162</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.062283e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 17 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">6 7 9 20 15 19 14 16 16 18 15 17 34 15 37 11 12 22 13 16 18 14 27 28 29 30 31 19 32 33 21 35 36 23 24 38 39 40 25 26 25 41 26 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.6275 1.6299 1.9017 1.8862 2.012 1.8909 1.4955 1.3965 1.2336 1.2564 1.4456 1.4752 1.0315 1.4619 1.0357 1.3012 1.4831 1.4411 1.5532 1.5842 1.564 1.5431 1.1029 1.1039 1.1022 1.0997 1.1033 1.5671 1.103 1.1044 1.5155 1.1022 1.1016 1.4075 1.4036 1.1051 1.1046 1.1011 1.4231 1.4185 1.4065 1.0949 1.4105 1.0937 1.0937 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 6 6 7 7 9 15 14 15 15 17 1 1 15 11 10 10 10 10 13 13 16 12 12 12 14 14 27 3 3 3 13 13 29 2 2 2 8 8 9 3 3 4 8 8 8 19 19 32 5 5 12 2 2 2 17 17 35 1 1 23 18 18 18 38 38 39 11 11 25 20 20 25 20 20 26 22 22 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 9 20 9 20 20 19 16 17 34 34 15 37 37 12 22 13 16 18 16 18 18 14 27 28 27 28 28 13 29 30 29 30 30 8 9 31 9 31 31 4 12 12 19 32 33 32 33 33 12 21 21 17 35 36 35 36 36 23 24 24 38 39 40 39 40 40 25 26 26 25 41 41 26 42 42 23 43 43 24 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">122.6844 105.0582 108.2294 109.074 107.889 101.9919 89.1922 110.196 109.8481 109.5207 113.0946 113.6811 104.6739 114.6682 111.9378 114.6164 110.1993 108.3543 117.0685 102.5459 108.9015 108.7739 103.5116 113.5149 107.5278 112.0199 111.5228 108.6348 104.9934 107.2551 106.4719 112.7407 114.0637 110.716 106.6106 108.5693 104.5405 110.1433 112.127 114.3537 123.7756 108.9351 127.255 108.3322 110.1903 109.1181 111.457 109.2256 108.4857 118.8619 122.5473 118.3909 105.6868 109.4147 108.1713 111.7089 111.6484 110.0439 117.4236 118.2427 124.3258 108.8649 111.9717 109.2487 106.896 109.0978 110.6856 124.5653 114.5547 120.8798 117.8654 120.031 122.0961 117.2397 120.8748 121.8855 119.5279 119.1508 121.3211 120.1604 118.5329 121.303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">6 6 7 7 20 20 6 6 7 7 9 9 19 19 19 15 15 15 16 16 16 14 14 17 17 17 34 34 34 15 15 15 34 34 34 1 1 1 37 37 37 12 11 11 11 10 10 10 10 10 16 16 16 18 18 18 10 10 13 13 18 18 10 10 13 13 16 16 12 12 12 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 5 5 5 12 12 12 1 1 24 24 1 1 23 23 11 11 26 26 11 11 25 25 20 20 41 41 20 20 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">9 9 9 9 9 9 20 20 20 20 20 20 15 15 15 19 19 19 14 14 14 16 16 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 11 12 12 12 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">15 37 15 37 15 37 23 24 23 24 23 24 8 9 31 17 35 36 13 29 30 4 12 2 9 31 2 9 31 19 32 33 19 32 33 2 8 31 2 8 31 22 13 16 18 25 26 14 27 28 14 27 28 14 27 28 3 4 3 4 3 4 5 21 5 21 5 21 3 29 30 3 29 30 3 29 30 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 22 43 22 43 22 44 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">148.0147 22.1446 14.8006 -111.0695 -99.1354 134.9946 13.7338 -165.2861 148.4615 -30.5585 -96.7283 84.2517 -9.8616 -128.5024 109.049 -15.9575 104.4631 -135.6585 22.9633 -97.1847 144.254 177.1425 -4.8505 35.2864 152.8926 -78.5499 -89.4937 28.1125 156.67 -50.1651 -172.3354 68.6509 72.5273 -49.643 -168.6567 -145.9069 97.7058 -29.6252 -25.5214 -141.9087 90.7603 176.2579 169.5604 -78.9751 44.4154 2.4802 -177.6624 142.8004 -95.5261 24.6636 27.6111 149.2846 -90.5257 -87.5204 34.1531 154.3428 -131.3883 46.5304 -14.8675 163.0512 100.3566 -81.7247 -156.2179 28.7874 77.9902 -97.0044 -33.0421 151.9632 -31.273 85.1646 -147.4458 -153.944 -37.5064 89.8832 84.05 -159.5123 -32.1227 39.4368 -79.4729 156.822 160.8295 41.9199 -81.7852 -79.3112 161.7792 38.0741 102.2057 -139.822 -16.8423 -82.9952 34.9771 157.9568 -179.2034 -0.1792 -0.2488 178.7754 179.1411 -0.8435 0.1944 -179.7901 -179.8829 -0.0303 0.2682 -179.8792 179.8122 0.5086 -0.3247 -179.6282 0.0108 -179.8385 -178.992 1.1587 0.0963 179.3802 -179.9193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.749875"
                                 y3="-1.312231"
                                 z3="1.135848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.548816"
                                 y3="1.74829"
                                 z3="0.289374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.118012"
                                 y3="2.571019"
                                 z3="-0.394219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.686734"
                                 y3="1.648691"
                                 z3="-1.844355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.768442"
                                 y3="-0.754005"
                                 z3="-0.987827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.916045"
                                 y3="-1.789022"
                                 z3="2.491327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.312992"
                                 y3="-2.016773"
                                 z3="0.00882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.042863"
                                 y3="1.83954"
                                 z3="-0.700809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.43378"
                                 y3="0.265624"
                                 z3="1.114929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.745055"
                                 y3="0.367083"
                                 z3="0.699151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.048829"
                                 y3="-0.472222"
                                 z3="0.101488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.172039"
                                 y3="0.47312"
                                 z3="0.307653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.952499"
                                 y3="1.077848"
                                 z3="1.496241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.698076"
                                 y3="2.288085"
                                 z3="0.915997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.95941"
                                 y3="0.833867"
                                 z3="-0.114184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.259394"
                                 y3="1.572211"
                                 z3="-0.798794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.825281"
                                 y3="2.907902"
                                 z3="-1.384123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.898986"
                                 y3="-0.824623"
                                 z3="-0.158321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.065617"
                                 y3="3.281064"
                                 z3="-0.564328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.067121"
                                 y3="-1.020529"
                                 z3="0.856011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.504434"
                                 y3="-2.090327"
                                 z3="0.523702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.643018"
                                 y3="-0.577787"
                                 z3="0.425046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.146084"
                                 y3="-1.299548"
                                 z3="1.871133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.631753"
                                 y3="-0.519182"
                                 z3="-0.375939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.216847"
                                 y3="-1.077744"
                                 z3="1.666958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.273031"
                                 y3="-0.291993"
                                 z3="-0.601527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.646707"
                                 y3="0.35317"
                                 z3="1.957041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.259257"
                                 y3="1.388726"
                                 z3="2.306694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.769613"
                                 y3="2.100562"
                                 z3="0.728654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.557158"
                                 y3="3.219541"
                                 z3="1.488511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.190336"
                                 y3="0.043742"
                                 z3="-0.884118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.174982"
                                 y3="3.788832"
                                 z3="-1.567113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.124024"
                                 y3="2.523379"
                                 z3="-2.387974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.418655"
                                 y3="2.245263"
                                 z3="0.009945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.864691"
                                 y3="4.074844"
                                 z3="0.175153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.899772"
                                 y3="3.62523"
                                 z3="-1.200599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.674507"
                                 y3="0.754152"
                                 z3="1.985756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.633044"
                                 y3="-2.546109"
                                 z3="0.015706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.232415"
                                 y3="-1.965109"
                                 z3="1.577613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.312208"
                                 y3="-2.838551"
                                 z3="0.465653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.493614"
                                 y3="-1.692166"
                                 z3="2.836602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.35133"
                                 y3="-0.297404"
                                 z3="-1.175195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.934818"
                                 y3="-1.286879"
                                 z3="2.457681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.07429"
                                 y3="0.097018"
                                 z3="-1.561362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3142999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.232892 0.000000 9.801028 11.715761 0.000000 8.541184 10.456061 2.236546 0.000000 9.768315 12.633589 3.439653 3.292430 0.000000 1.446467 4.928758 10.437937 9.403098 10.342391 0.000000 1.443493 4.387860 10.495433 8.992525 10.208976 2.524337 0.000000 3.659619 2.696032 9.195145 7.816060 10.152367 4.834488 3.930355 0.000000 1.719823 2.711682 9.941283 8.752884 10.466449 2.526676 2.539174 2.434529 0.000000 6.722716 9.404876 3.418145 2.999784 3.639176 7.227097 7.481668 7.085467 7.191581 0.000000 5.949831 8.881750 4.350509 3.311693 3.886069 6.559346 6.547289 6.564803 6.602704 1.243529 0.000000 8.162727 10.796440 2.405965 2.499725 2.394286 8.677720 8.847860 8.388606 8.646090 1.483509 2.333280 0.000000 9.031815 11.583880 2.414704 3.617679 3.192498 9.373378 9.881216 9.291057 9.429069 2.452213 3.574822 1.545172 0.000000 10.113080 12.274787 1.460545 3.474747 3.589402 10.561051 10.935093 9.884389 10.333655 3.529533 4.647550 2.448054 1.535331 0.000000 2.762479 1.877562 10.229885 8.855125 10.879862 3.841464 2.925600 1.481744 1.452551 7.761326 7.132166 9.148303 10.044846 10.805463 0.000000 8.729905 10.864277 1.377869 1.194565 2.779252 9.431892 9.328389 8.307138 8.996709 2.447324 3.142740 1.562004 2.447851 2.350062 9.273629 0.000000 5.031528 2.667558 9.998124 8.616950 11.215774 6.156859 5.143457 1.490132 3.657891 8.252623 7.802927 9.473227 10.356185 10.789614 2.435643 9.200978 0.000000 8.758735 11.741911 3.410866 3.229481 1.203753 9.255024 9.290301 9.346054 9.482106 2.606691 2.883588 1.558756 2.521871 3.388459 9.997025 2.562049 10.487884 0.000000 5.417713 1.819803 11.207438 9.970530 12.510239 6.297893 5.609569 2.487600 3.817810 9.365661 8.965194 10.651502 11.423615 11.897976 2.723068 10.468095 1.532888 11.715120 0.000000 1.730624 5.298398 8.129479 6.893733 8.053994 2.585220 2.598879 3.808837 2.705975 5.010700 4.220307 6.438851 7.354464 8.440901 3.570070 7.034591 5.297001 7.042293 6.042271 0.000000 8.313469 11.703172 4.790324 4.500731 2.380797 8.652560 8.832752 9.486810 9.262382 3.027385 2.970947 2.593921 3.344238 4.555125 9.925833 3.901695 10.754798 1.490917 11.906369 6.666351 0.000000 4.510228 7.559862 5.532788 4.401317 5.319514 5.149919 5.177447 5.391521 5.192414 2.320878 1.446423 3.684043 4.739221 5.831626 5.802649 4.381604 6.732415 4.302849 7.802267 2.779677 4.148258 0.000000 2.705648 6.401624 7.704025 6.771491 7.502129 2.880436 3.743251 4.985989 3.718945 4.392285 3.744807 5.819730 6.556315 7.786265 4.799416 6.677927 6.468061 6.394303 7.149495 1.398797 5.862530 2.411015 0.000000 2.720454 5.455417 7.423544 5.928088 7.429161 3.879652 3.095135 3.388593 3.269551 4.593227 3.711715 5.927560 7.029078 7.954636 3.601744 6.265648 4.791655 6.541499 5.842646 1.399498 6.397706 2.412384 2.427793 0.000000 4.008983 7.460456 6.448515 5.639404 6.162215 4.273909 4.914330 5.679964 4.872136 3.068552 2.484655 4.460542 5.205970 6.475849 5.798307 5.426268 7.114599 5.031713 7.965375 2.424339 4.551457 1.404964 1.395874 2.811182 0.000000 4.018433 6.658974 6.107631 4.581552 6.071415 5.007833 4.434938 4.331850 4.535305 3.351863 2.432642 4.601158 5.795106 6.679356 4.844297 4.904798 5.619143 5.218226 6.806039 2.423621 5.227267 1.405232 2.809170 1.395933 2.450186 0.000000 9.578292 12.387827 3.275179 4.468834 3.148476 9.814310 10.421507 10.156832 10.115979 3.162604 4.131474 2.215742 1.104273 2.197796 10.817151 3.317427 11.285059 2.533977 12.333223 7.912172 3.054493 5.315129 6.991485 7.692839 5.622726 6.481188 0.000000 8.533009 11.000605 3.070864 4.198401 4.209846 8.773126 9.505846 8.841578 8.845934 2.433260 3.634839 2.200479 1.110884 2.193874 9.547373 3.110904 9.922644 3.374087 10.882405 6.923298 3.917012 4.526031 6.052623 6.748380 4.778474 5.641294 1.766253 0.000000 11.066734 13.330327 2.051819 4.040879 3.478103 11.507353 11.844608 10.909681 11.359235 4.382110 5.412796 3.094059 2.221944 1.103836 11.827294 2.985540 11.813433 3.583668 12.954093 9.372582 4.768290 6.693347 8.690470 8.869393 7.343077 7.555960 2.413137 3.049395 0.000000 10.357712 12.253861 2.039143 4.132076 4.686786 10.762570 11.270685 9.942732 10.425163 4.082589 5.278382 3.294815 2.225426 1.102379 10.902214 3.103168 10.777021 4.415938 11.802832 8.746878 5.498525 6.300748 8.093332 8.314726 6.856925 7.119707 2.905791 2.388693 1.816465 0.000000 2.827340 2.475487 10.624931 9.071951 10.988265 4.046785 2.410973 2.138969 2.148906 8.098254 7.324148 9.447685 10.469603 11.262105 1.127130 9.572925 2.930304 10.152599 3.368774 3.730307 10.026204 6.010676 5.074624 3.638495 6.083038 4.936848 11.207561 10.064048 12.242219 11.455291 0.000000 5.788571 3.639429 9.445554 8.152524 10.947357 6.902930 6.017280 2.137213 4.435462 8.045572 7.725065 9.175045 10.002224 10.290547 3.384989 8.754566 1.110140 10.276456 2.199524 5.783127 10.689634 6.800675 6.847435 5.142557 7.309647 5.728063 10.985855 9.586620 11.309508 10.216432 3.939940 0.000000 5.386790 3.130333 10.434396 8.870742 11.460693 6.622960 5.197632 2.117326 4.224242 8.723667 8.162161 9.893774 10.895550 11.317660 2.837546 9.564452 1.115716 10.800056 2.187777 5.694504 11.066677 7.126646 6.969847 5.049893 7.611535 5.886412 11.815143 10.553355 12.302469 11.384174 2.900790 1.782096 0.000000 3.746082 3.181662 8.552435 7.367556 9.715653 4.762364 4.354858 1.029280 2.484037 6.480269 6.106266 7.800497 8.581850 9.161744 2.093173 7.749806 2.088328 8.867675 2.899842 3.634263 9.046360 4.963780 4.603725 3.314224 5.196628 4.087361 9.463191 8.059717 10.214611 9.148803 2.963933 2.332755 2.955613 0.000000 5.866512 2.427741 11.099795 10.059540 12.649114 6.599001 6.288341 3.013793 4.176223 9.388812 9.127159 10.664236 11.302162 11.723435 3.377452 10.474199 2.207593 11.831007 1.103309 6.391239 12.068536 8.003730 7.350217 6.271088 8.109239 7.137167 12.228584 10.688920 12.799601 11.528881 4.222155 2.443852 3.086301 3.059044 0.000000 6.305502 2.422002 12.090854 10.788662 13.405470 7.200491 6.323474 3.405937 4.767572 10.356025 9.927840 11.610152 12.419277 12.844209 3.568895 11.353560 2.202670 12.652993 1.104131 7.011935 12.872324 8.786453 8.172754 6.753387 8.999284 7.721219 13.345082 11.909113 13.888798 12.750333 3.981129 2.754193 2.403584 3.935467 1.779393 0.000000 2.418104 2.716442 10.240054 9.240146 10.962295 2.701592 3.423010 2.965581 1.027107 7.540230 7.089267 9.008684 9.644877 10.539820 2.120677 9.393483 4.002181 9.936869 3.850117 3.350265 9.720166 5.699645 4.084188 4.056764 5.232860 5.211664 10.329040 8.962021 11.591420 10.536241 3.001156 4.699115 4.739382 2.775681 3.965075 4.831951 0.000000 7.568663 11.053824 5.343984 4.589015 2.962877 7.980641 7.963651 8.869434 8.613233 3.121267 2.611150 3.080827 4.131103 5.333321 9.234250 4.244559 10.161152 2.143924 11.329449 5.960318 1.106850 3.603069 5.276039 5.655078 4.068554 4.551861 4.028578 4.596052 5.651364 6.254126 9.239537 10.178510 10.400174 8.525476 11.578835 12.268049 9.153591 0.000000 8.021120 11.475358 5.024824 5.006714 3.226087 8.201419 8.688369 9.388652 8.960646 2.902250 3.029143 2.749801 3.128055 4.547038 9.756336 4.261534 10.703269 2.181397 11.754136 6.410702 1.095629 4.017069 5.427465 6.347877 4.113415 5.277027 2.742007 3.432272 4.867010 5.351960 9.944035 10.662151 11.109246 8.872637 11.849028 12.763069 9.321707 1.770977 0.000000 9.214128 12.718258 5.480925 5.302230 2.581876 9.506078 9.671013 10.524378 10.248987 4.113500 4.047440 3.506011 4.065671 5.160824 10.923781 4.707660 11.798817 2.148488 12.960149 7.609999 1.102591 5.187874 6.786268 7.369284 5.523249 6.230468 3.538815 4.729483 5.156359 6.148717 10.974194 11.749941 12.075116 10.113397 13.145436 13.917231 10.721600 1.762829 1.779131 0.000000 2.850900 6.624211 8.504502 7.740070 8.260984 2.448830 4.006322 5.611140 3.929590 5.174507 4.638751 6.571428 7.142963 8.441062 5.205739 7.547805 7.076380 7.112491 7.563237 2.168582 6.440855 3.409199 1.098661 3.422776 2.161309 3.907818 7.479386 6.547383 9.333228 8.698023 5.524752 7.524877 7.631965 5.215278 7.710255 8.590706 4.102011 5.913484 5.869153 7.297589 0.000000 2.885606 4.893742 8.039207 6.379128 8.134758 4.256365 2.864653 2.766380 3.146151 5.470636 4.584962 6.734010 7.897709 8.709235 3.034403 6.880320 4.054389 7.340237 5.193700 2.174737 7.287134 3.406685 3.425934 1.098083 3.909258 2.156027 8.614102 7.659402 9.621148 9.055850 2.874206 4.491840 4.137086 3.001482 5.769203 6.006332 4.061346 6.502896 7.328362 8.238909 4.333077 0.000000 4.867672 8.361733 6.365204 5.890512 5.959816 4.876900 5.836881 6.672920 5.747616 3.017445 2.730628 4.266124 4.760048 6.151893 6.771556 5.461852 8.095331 4.771978 8.888461 3.412906 4.138594 2.172456 2.162025 3.899493 1.088330 3.436197 5.014210 4.270077 6.964849 6.527874 7.103216 8.250568 8.643379 6.117202 8.954961 9.944477 5.987741 3.850886 3.479750 5.053455 2.491008 4.997561 0.000000 4.887245 7.072302 5.737773 3.941767 5.785892 5.992012 5.116818 4.552789 5.245346 3.509393 2.643465 4.519537 5.840196 6.524190 5.289178 4.502533 5.651396 5.108389 6.987896 3.417345 5.362662 2.173621 3.901504 2.166913 3.438377 1.092357 6.595196 5.843314 7.354299 7.008118 5.308275 5.629017 5.795945 4.391427 7.355955 7.824064 5.963635 4.705103 5.603172 6.337361 5.000159 2.487635 4.336864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3516949 0.0669000 0.0599379</array>
                  </module>
               </module>
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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">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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0996</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.9372 -163.0507 -169.5556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.6739 -40.5957 5.2900</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.7561 9.1305 2.6256 30.6739 -40.5957 5.2900</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-446.8557 -90.0668 -137.5617 -69.8274 89.6979 41.6001 -82.1444 -36.9816 -39.7081 -25.1980</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19496.2679 -2695.9464 -1346.5713 12.2588 -1389.6221 26.6467 392.7491 -374.0860 407.7862 -3345.4762 -3389.2493 -707.4868 215.2159 -277.4547 -13.1168</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="3.763356"
                                 y3="-1.067556"
                                 z3="1.530871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.786091"
                                 y3="2.069335"
                                 z3="0.342739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.401483"
                                 y3="2.624717"
                                 z3="0.591424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.44833"
                                 y3="2.530725"
                                 z3="-0.659083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.7218"
                                 y3="0.003298"
                                 z3="-1.329133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.871245"
                                 y3="-1.399549"
                                 z3="3.120445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="4.370639"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 y3="1.551735"
                                 z3="-0.867654">
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                              </property>
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                           <atom elementType="N"
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                                 y3="0.662136"
                                 z3="1.334347">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.912083"
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                                 z3="1.076759">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.078493"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.27045"
                                 y3="0.476313"
                                 z3="0.566003">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.289683"
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                                 z3="1.73766">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.247015"
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                                 z3="1.352854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a15"
                                 x3="5.201163"
                                 y3="0.864469"
                                 z3="0.052057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.976485"
                                 z3="0.057271">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.312512"
                                 z3="-1.84812">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="-4.828998"
                                 y3="-0.445335"
                                 z3="-0.567477">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="6.173611"
                                 y3="3.170627"
                                 z3="-1.067092">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.951751"
                                 y3="-0.743727"
                                 z3="1.117357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-4.351913"
                                 y3="-1.882526"
                                 z3="-0.628304">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-0.716319"
                                 y3="-0.30041"
                                 z3="0.53918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-0.536056"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.56801"
                                 y3="-0.745842"
                                 z3="-0.232744">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.287858"
                                 y3="-0.310743"
                                 z3="1.896204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.205002"
                                 y3="-0.519859"
                                 z3="-0.516881">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.824212"
                                 y3="-0.447145"
                                 z3="1.880953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.72921"
                                 y3="0.739178"
                                 z3="2.659886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-7.055743"
                                 y3="1.326696"
                                 z3="0.67941">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.6558"
                                 y3="2.204644"
                                 z3="2.212715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.627696"
                                 y3="-0.053053"
                                 z3="-0.387763">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a32"
                                 x3="4.461326"
                                 y3="2.946217"
                                 z3="-2.465253">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="5.647945"
                                 y3="1.605067"
                                 z3="-2.512088">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="3.662625"
                                 y3="2.141588"
                                 z3="-0.338169">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="5.72413"
                                 y3="4.085753"
                                 z3="-0.648362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.036837"
                                 y3="3.429706"
                                 z3="-1.700496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.137826"
                                 y3="0.775392"
                                 z3="2.164418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.382973"
                                 y3="-1.915239"
                                 z3="-1.158802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.181234"
                                 y3="-2.304265"
                                 z3="0.378209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.087048"
                                 y3="-2.485859"
                                 z3="-1.183295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.440856"
                                 y3="-0.56889"
                                 z3="3.222253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.302641"
                                 y3="-0.916819"
                                 z3="-1.02477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.022599"
                                 y3="-0.140278"
                                 z3="2.688156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.164967"
                                 y3="-0.497524"
                                 z3="-1.54626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3142999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.515381 0.000000 9.925206 12.202755 0.000000 8.351763 10.293682 2.321079 0.000000 9.964665 12.787142 3.265422 3.464899 0.000000 1.627454 5.314614 10.419892 9.127325 10.667392 0.000000 1.629859 4.777440 10.835700 9.122834 10.440966 2.858292 0.000000 3.595353 2.793004 9.891483 7.835307 10.173700 4.981856 3.815127 0.000000 1.901669 2.838821 10.149579 8.432070 10.611445 2.805896 2.880716 2.383828 0.000000 6.804404 9.909582 3.529444 2.978667 3.702797 7.256344 7.645873 7.617900 7.461558 0.000000 6.088824 9.120340 4.313239 3.047935 3.922456 6.793266 6.746262 6.674306 6.756358 1.301178 0.000000 8.237509 11.172944 2.428069 2.529294 2.433455 8.736775 9.005325 8.778125 8.834675 1.483137 2.309702 0.000000 9.191257 12.256072 2.410702 3.637417 3.137764 9.458820 10.084982 10.013927 9.827978 2.490601 3.649670 1.553239 0.000000 10.375343 13.078778 1.495460 3.556493 3.192918 10.715857 11.287799 10.801005 10.821399 3.660650 4.685001 2.431790 1.543076 0.000000 2.826110 2.012012 10.761296 8.837186 11.043570 4.038498 3.050701 1.445602 1.461949 8.207112 7.337004 9.493486 10.631414 11.548883 0.000000 8.730813 11.075990 1.396497 1.233594 2.806705 9.344438 9.553619 8.668566 9.003108 2.487760 3.019086 1.584159 2.447671 2.372463 9.551945 0.000000 4.968278 2.762931 10.805424 8.653507 11.097450 6.326628 4.958926 1.475184 3.633420 8.812696 7.831307 9.868444 11.157338 11.827755 2.390405 9.603078 0.000000 8.866723 11.918991 3.331067 3.282007 1.256379 9.497659 9.387163 9.371947 9.613095 2.599432 2.860540 1.564030 2.536267 3.179140 10.134276 2.559405 10.403590 0.000000 5.524575 1.890925 11.706045 9.651823 12.312654 6.612326 5.712451 2.467016 3.842508 9.805512 8.943335 10.908929 12.098312 12.744697 2.741626 10.587260 1.567095 11.592333 0.000000 1.886206 5.646608 8.105126 6.560385 8.088680 2.850776 2.846555 3.851127 2.943579 4.949133 4.202996 6.364611 7.374769 8.545512 3.778867 6.886999 5.307963 6.993301 6.157765 0.000000 8.437049 11.858130 4.785872 4.504908 2.433944 9.050233 8.782608 9.332829 9.444266 3.032213 2.998106 2.645208 3.490928 4.474993 9.963440 3.919993 10.431179 1.515529 11.683900 6.639305 0.000000 4.651822 7.870224 5.523573 4.112791 5.351419 5.377432 5.382444 5.549966 5.391654 2.309093 1.441086 3.638114 4.796225 5.922126 6.050688 4.261209 6.825900 4.261434 7.880313 2.765757 4.133238 0.000000 2.825638 6.550180 7.376663 6.159656 7.668394 3.075955 4.059742 4.931447 3.761373 4.193965 3.797164 5.672361 6.459104 7.682358 4.860678 6.288288 6.392597 6.512188 7.101608 1.407489 6.257270 2.444690 0.000000 2.834323 5.956909 7.785483 6.006773 7.409764 4.120207 3.152864 3.642900 3.633784 4.756605 3.719423 6.018245 7.244296 8.327631 3.984221 6.462400 4.958011 6.412804 6.102985 1.403579 6.041026 2.452026 2.485769 0.000000 4.137459 7.623567 6.038919 4.959034 6.326860 4.470168 5.198541 5.689086 4.945934 2.790954 2.535538 4.271994 5.070694 6.298269 5.908583 4.959524 7.081654 5.168152 7.915278 2.410379 5.035890 1.423095 1.406528 2.857618 0.000000 4.141877 7.124156 6.522988 4.761630 6.005034 5.238830 4.528848 4.622837 4.849669 3.568219 2.405826 4.711122 6.027335 7.060554 5.215524 5.170006 5.827081 5.034805 7.038942 2.402495 4.757599 1.418540 2.844361 1.410529 2.471765 0.000000 9.613996 12.950617 3.358261 4.578680 3.243153 9.820657 10.428604 10.701017 10.426596 3.083573 4.162006 2.235182 1.102935 2.207654 11.252737 3.400943 11.887155 2.642965 12.873499 7.818992 3.244126 5.283224 6.900215 7.694275 5.538055 6.488937 0.000000 8.755721 11.821195 2.878497 3.983196 4.176007 8.874351 9.786954 9.748963 9.352729 2.476267 3.768900 2.159607 1.103894 2.202163 10.267852 2.915668 10.945809 3.439317 11.775984 7.015244 4.222307 4.656333 5.954477 7.087142 4.627219 6.001956 1.792520 0.000000 11.113520 13.865829 2.104561 4.031709 2.750460 11.523460 11.919220 11.485416 11.622046 4.320315 5.206386 2.914424 2.216059 1.102223 12.281652 2.912335 12.474644 3.106962 13.470937 9.252751 4.395443 6.546407 8.471279 8.916084 7.068668 7.586784 2.471212 3.111305 0.000000 10.942168 13.572014 2.092452 4.317571 4.273519 11.163909 11.960449 11.421215 11.324570 4.409591 5.532652 3.374712 2.230308 1.099700 12.126504 3.211659 12.457087 4.253124 13.277200 9.164204 5.484910 6.659839 8.196003 9.072855 6.854053 7.870465 2.798855 2.461565 1.811566 0.000000 2.861142 2.525874 11.391753 9.440539 11.388609 4.147974 2.484163 2.123311 2.164429 8.667325 7.718701 9.958072 11.136433 12.122441 1.103276 10.128923 2.825946 10.465592 3.339404 4.031747 10.148764 6.416146 5.261406 4.121291 6.346391 5.444281 11.681120 10.825031 12.802819 12.757114 0.000000 5.706710 3.749436 10.330616 8.123887 10.660563 7.101682 5.753714 2.125111 4.433795 8.638222 7.649393 9.567280 10.894810 11.441833 3.349311 9.155121 1.103045 10.070466 2.221966 5.722651 10.215885 6.809934 6.733496 5.194870 7.223908 5.824614 11.670333 10.751931 12.048013 12.084031 3.830405 0.000000 5.200009 3.108208 11.522210 9.329131 11.542796 6.626447 4.836179 2.112598 4.115421 9.392153 8.328389 10.446209 11.785500 12.507209 2.706092 10.267397 1.104409 10.851359 2.194383 5.687842 10.756816 7.310604 6.906308 5.231448 7.637874 6.174284 12.454748 11.626883 13.101405 13.193384 2.694908 1.791352 0.000000 3.715113 3.197639 9.124451 7.128821 9.675832 4.954310 4.313921 1.031544 2.395063 7.008202 6.168398 8.156246 9.334081 10.064689 2.037256 7.959998 2.105717 8.879888 2.809857 3.656595 8.972763 5.090014 4.506441 3.568723 5.158746 4.366967 10.080977 9.020975 10.797357 10.629246 2.946254 2.410360 2.992536 0.000000 5.928767 2.485153 11.289418 9.303346 12.171245 6.908373 6.369546 2.903984 4.132932 9.638009 8.873673 10.695531 11.823930 12.378414 3.337776 10.254084 2.224497 11.485025 1.102190 6.377498 11.710994 7.882136 7.149266 6.386735 7.870705 7.189557 12.661311 11.463699 13.141557 12.844727 4.148123 2.488837 3.103720 2.850579 0.000000 6.432944 2.467446 12.673307 10.575039 13.215938 7.522243 6.442162 3.403898 4.812486 10.831347 9.930501 11.904382 13.126568 13.745390 3.608543 11.550083 2.223275 12.533863 1.101582 7.156531 12.612416 8.890520 8.155437 7.035451 8.976546 7.979598 13.901918 12.833228 14.446018 14.293436 3.979768 2.729812 2.432491 3.860116 1.805709 0.000000 2.384744 2.776613 10.815329 9.207357 11.433831 2.692319 3.429049 3.234266 1.035746 8.145563 7.547261 9.547776 10.439691 11.447520 2.115187 9.730775 4.296918 10.406296 4.153632 3.681729 10.242995 6.170069 4.275661 4.561154 5.539826 5.761926 11.033640 9.879534 12.296028 11.880013 2.727621 5.157905 4.776849 3.210242 4.383374 5.058576 0.000000 7.682638 11.024577 5.267720 4.474437 3.029837 8.438103 7.906581 8.454778 8.686462 3.093351 2.588627 3.079300 4.229872 5.220421 9.103865 4.176063 9.521294 2.145057 10.826021 5.917146 1.105144 3.549910 5.740442 5.170812 4.635430 3.902910 4.165940 4.841556 5.232438 6.249157 9.233330 9.320600 9.786798 8.171397 10.918415 11.723238 9.533483 0.000000 8.122474 11.807279 5.082256 4.999025 3.257792 8.554577 8.555585 9.420144 9.250850 2.867410 3.076042 2.788340 3.313524 4.570301 9.908412 4.294037 10.620267 2.183927 11.801954 6.371430 1.104564 4.005868 5.829161 5.987967 4.629991 4.819165 2.899398 3.843029 4.640841 5.460692 10.093055 10.504602 10.965830 9.044607 11.832261 12.768890 9.975956 1.775095 0.000000 9.365252 12.808201 5.419085 5.303425 2.572952 9.997664 9.596285 10.244346 10.426539 4.110151 4.067942 3.535724 4.186846 4.991846 10.890275 4.700369 11.298528 2.146989 12.602055 7.607412 1.101114 5.181350 7.286408 6.944135 6.103006 5.684634 3.753582 5.029807 4.677713 5.999557 11.016223 11.059942 11.564664 9.933997 12.663089 13.500001 11.242375 1.797242 1.814324 0.000000 2.916068 6.619922 7.996124 6.969686 8.505655 2.570438 4.341230 5.434139 3.822949 4.908929 4.719246 6.384915 6.975780 8.218309 5.122946 7.020754 6.895623 7.327236 7.401448 2.173056 7.078743 3.453168 1.094854 3.461862 2.193969 3.938384 7.388851 6.332221 9.069261 8.617860 5.552290 7.336684 7.436958 4.995954 7.415780 8.457969 4.073536 6.653994 6.535137 8.105379 0.000000 2.947492 5.557744 8.631807 6.715129 8.082754 4.458291 2.747249 3.193649 3.607529 5.726390 4.599715 6.904847 8.203743 9.239069 3.568469 7.276674 4.364149 7.161822 5.629690 2.177566 6.735939 3.455434 3.467565 1.093719 3.950963 2.194452 8.643469 8.109621 9.773277 10.023898 3.493974 4.653811 4.445568 3.416845 6.072396 6.462313 4.590509 5.774168 6.777462 7.556093 4.347521 0.000000 5.010442 8.447426 5.587138 4.921630 6.183989 5.071721 6.169055 6.639259 5.770145 2.502637 2.783071 3.928391 4.419309 5.683140 6.833283 4.695841 8.020563 5.018055 8.766380 3.417356 5.011852 2.176591 2.184879 3.950902 1.093660 3.453021 4.878650 3.809621 6.525787 6.120267 7.327708 8.133727 8.636256 6.026349 8.631920 9.846805 6.250087 4.849839 4.471652 6.083554 2.556869 5.044410 0.000000 5.022489 7.646848 6.460587 4.553883 5.583580 6.235607 5.168229 4.979942 5.627970 3.856530 2.563961 4.718582 6.168932 7.072944 5.762377 5.066907 5.993470 4.765913 7.339107 3.411153 4.504597 2.166080 3.937819 2.188651 3.449718 1.094073 6.616296 6.328777 7.467542 7.972611 5.924071 5.840075 6.256489 4.803629 7.516256 8.204444 6.596139 3.537740 4.806068 5.320912 5.032145 2.556726 4.335140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3534791 0.0626029 0.0582285</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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 14966 LenP2D= 44695.</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= 312 RedAO= T EigKep= 7.13D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 288 288 288 288 289 MxSgAt= 44 MxSgA2= 44.</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">-1970.94426487018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05581935495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111554484767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.48385167509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.571967679862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.35925770600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.875406030914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.40334095343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044083247430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.49279254933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089451595903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.65747409948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164681550150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68108671140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023612611913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68517449818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004087786780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68653788969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001363391515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68664094965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103059958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68664944568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008496035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68673851415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089068462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68673178018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006733963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674455244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012772260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674510653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000554091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674612559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001019051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674616557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674616875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674616905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674616910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.68674616906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1971.68674617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.966571389745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.882827266866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.321865444569e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   402653184 MDV=   402453067</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453067 LenY=   402355282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.58239346e+00 1.48660097e+00 1.75729838e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045924400 0.108866818 -0.008510297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036332072 -0.011862435 0.019947085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608528 0.008218955 -0.000543587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037987291 -0.006534769 -0.057892066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057192144 0.003555930 -0.053490862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019898464 -0.062785886 0.171884614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072666783 -0.092920426 -0.147691784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295645 0.008402001 -0.003884920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020201302 0.038966896 -0.013183759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013435533 0.037257508 0.036486982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024695556 -0.034030269 -0.034282979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292979 -0.002544401 0.005340853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000935179 -0.002204172 0.014530348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013546346 0.009459200 0.002696858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018927611 -0.008333626 -0.010653213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021945379 0.000058577 0.038813988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016318431 -0.004166193 -0.021961316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051203518 0.003837675 0.040412675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407733 0.020633977 -0.001025217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057527655 0.007376178 -0.006619350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001450379 -0.022728600 0.004580414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017657865 0.003398538 -0.000833408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005611775 -0.005608408 0.016494200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008496075 0.003916985 -0.014879852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367833 0.001731470 0.001018913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205409 -0.000693629 -0.006043109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219290 0.000312277 -0.001626785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769492 -0.001759581 -0.007138640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182033 -0.000063308 0.004721568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003476406 -0.002889912 0.003968638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003640407 0.007699359 0.013961680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110408 -0.003617622 0.001272499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257797 0.002116709 0.006038018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446698 -0.003533815 0.004399179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002349347 -0.000353219 0.000150027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002099036 -0.001484846 -0.001170559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448991 -0.006723985 0.000578382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263286 0.003785214 -0.000192318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871600 0.003348655 0.004729554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950005 0.002253576 -0.001609803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001148200 0.000772925 -0.002536902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694502 0.000386808 0.002141791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003190539 -0.000952998 0.002143384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259399 -0.000564131 -0.000540926</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.171884614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029995174</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">-1971.78618941509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78622951202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040096927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78622686735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002644661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623020590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003338546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623044001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623052760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623053767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623053905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623053928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78623053927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1971.78623054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.964331420882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.763655816350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.264257691211e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   402653184 MDV=   402453067</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453067 LenY=   402355282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="312">-88.312277 -88.081609 -18.827376 -18.789349 -18.784004 -18.780900 -18.780327 -14.076132 -14.073898 -14.049929 -14.022430 -10.051079 -10.026947 -10.003369 -9.987485 -9.982172 -9.980949 -9.974472 -9.954073 -9.953779 -9.953166 -9.948813 -9.947786 -9.945474 -9.938877 -9.920814 -7.903573 -7.681999 -5.923446 -5.921715 -5.920694 -5.704996 -5.701382 -5.691036 -1.031271 -0.989102 -0.988728 -0.978145 -0.964674 -0.896764 -0.893805 -0.832015 -0.827318 -0.792700 -0.743637 -0.722793 -0.714719 -0.708052 -0.695242 -0.674964 -0.655088 -0.617690 -0.598930 -0.589274 -0.573040 -0.559673 -0.556533 -0.548119 -0.520579 -0.503267 -0.484985 -0.480269 -0.472451 -0.463876 -0.455388 -0.445962 -0.442209 -0.432074 -0.430245 -0.424200 -0.420983 -0.419090 -0.412488 -0.402474 -0.400613 -0.398227 -0.392772 -0.390043 -0.389170 -0.381299 -0.376924 -0.368532 -0.357265 -0.352915 -0.346775 -0.344915 -0.340278 -0.334922 -0.333950 -0.322904 -0.300337 -0.278404 -0.274106 -0.270862 -0.269918 -0.263698 -0.256840 -0.252959 -0.250585 -0.242306 -0.236268 -0.217170 -0.208522 -0.199434 -0.146135 -0.106069 -0.096473 -0.079730 -0.075016 -0.062177 -0.039746 -0.027280 -0.016384 -0.002661 0.020743 0.022343 0.057678 0.062697 0.067050 0.071960 0.075639 0.080827 0.088349 0.099468 0.101761 0.107438 0.109443 0.114044 0.119799 0.123184 0.128146 0.131192 0.132353 0.134080 0.138247 0.146695 0.149305 0.156425 0.158315 0.163144 0.173011 0.177507 0.181282 0.185007 0.195649 0.199563 0.209544 0.217636 0.225731 0.230204 0.235533 0.242932 0.246779 0.250001 0.256167 0.258182 0.264809 0.275435 0.279730 0.282626 0.294279 0.296675 0.298280 0.300878 0.304415 0.306043 0.315948 0.321912 0.327403 0.328364 0.335435 0.346970 0.350048 0.353444 0.355813 0.362479 0.366935 0.368800 0.369424 0.375258 0.387559 0.390404 0.393944 0.397757 0.403441 0.407665 0.409087 0.432087 0.437095 0.453155 0.454785 0.465783 0.467328 0.489839 0.495238 0.503501 0.506424 0.518759 0.527037 0.535721 0.546537 0.563453 0.575490 0.581415 0.583078 0.593590 0.598050 0.598708 0.608158 0.625164 0.633489 0.636023 0.639384 0.652823 0.666221 0.676480 0.683369 0.692389 0.709372 0.732206 0.742561 0.762201 0.776011 0.781092 0.784760 0.789858 0.799430 0.805144 0.812460 0.826095 0.851384 0.868029 0.870565 0.874204 0.886256 0.890804 0.899103 0.903181 0.913769 0.944060 0.946818 0.947922 0.958485 0.976883 0.983705 0.989584 1.007536 1.010274 1.022367 1.041688 1.045619 1.054116 1.062210 1.065626 1.078820 1.093535 1.100755 1.103340 1.130364 1.139852 1.153263 1.171442 1.212583 1.214475 1.242249 1.274514 1.304625 1.317200 1.333652 1.428019 1.430267 1.472932 1.490229 1.501240 1.566007 1.637054 1.687945 1.753571 5.050998 5.060279 5.138532 5.144060 5.154811 5.220631 7.331219 7.430637 22.240195 22.363135 22.447820 22.469055 22.488256 22.505243 22.529886 22.536290 22.579592 22.591573 22.595118 22.600339 22.631717 22.675469 22.739050 31.434639 31.446271 31.463280 31.545958 41.414657 41.440160 41.478642 41.501812 41.548654 191.563165 191.676848</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">121.098082 121.096342 29.115571 29.116418 29.116544 29.118836 29.118671 22.044925 22.045725 22.047334 22.047392 15.956105 15.956474 15.960122 15.955104 15.958485 15.953266 15.954779 15.958713 15.954311 15.954466 15.954287 15.954411 15.955640 15.957580 15.954303 18.406966 18.393514 17.468774 17.475579 17.476678 17.454895 17.459735 17.473862 2.453052 2.558213 2.577234 2.207602 2.731076 2.512487 2.129109 1.618155 1.932014 1.705717 1.785581 1.639666 1.750895 1.691985 1.711830 2.002791 1.890139 2.284453 1.510376 1.589304 1.504821 1.770185 1.682493 1.621003 1.450121 1.649995 1.592987 1.625713 1.378448 1.962622 1.688946 1.422314 1.214204 1.342562 1.452891 1.234832 1.286878 1.224809 2.172886 1.854883 1.697333 1.703718 1.718390 1.535158 1.495309 1.643161 1.569522 1.591326 1.667398 1.441249 1.353358 1.324541 1.670554 1.525894 1.861182 2.122949 1.823938 2.015311 1.957204 1.278035 1.881661 2.113978 2.245166 2.351274 2.267877 2.005121 2.184744 1.841544 2.086513 1.863140 1.929967 3.239796 2.092382 1.738778 2.020339 2.441714 1.999881 2.491271 2.799500 2.481726 2.119164 2.437420 1.286523 1.460090 1.478873 1.624297 1.452524 1.362711 1.361584 1.453241 1.862035 1.655758 1.375977 1.549157 1.370659 1.358443 1.289906 1.330993 1.553542 1.668289 1.405674 1.489283 1.585815 1.464798 1.552464 1.546946 1.560539 1.403794 1.117462 1.252117 1.596524 1.431230 2.111738 1.600946 1.493968 1.913244 1.655726 1.372621 1.736340 1.623917 1.660385 1.798763 1.469308 1.896730 1.644315 1.605651 1.552584 1.959680 1.689465 1.521194 1.905295 1.580405 1.713388 1.849642 1.689671 1.805555 1.662481 1.809716 2.073656 1.839329 1.927432 1.731385 1.971303 2.270152 2.311325 2.131731 2.196089 2.091719 2.314620 1.747500 2.368282 2.059463 1.804935 2.198544 2.266000 2.454380 2.438232 2.754325 1.776107 2.559509 2.492821 2.182666 2.397209 2.374280 2.405543 2.276130 2.398594 2.300212 2.490852 2.699443 2.925920 2.298778 2.638141 2.442517 2.331005 2.239791 2.300427 2.183997 2.382881 2.494615 2.445321 2.353251 2.552651 2.322468 2.512938 2.584584 2.554224 2.550486 2.612581 2.565575 2.623841 2.572115 2.649543 2.601213 2.666701 2.661679 2.645296 2.747690 2.757892 2.887372 2.948095 2.851439 3.056949 2.876543 2.874367 2.974681 3.062024 2.820380 2.870559 2.926548 2.863756 3.048027 2.906853 2.879403 3.060250 2.861808 2.841742 2.855058 3.007057 2.709248 2.700247 2.746609 2.929008 2.701103 2.795305 2.735132 2.763931 2.690273 3.249460 2.656988 2.636535 3.659093 3.126865 2.954874 2.895581 3.522997 4.364036 3.860005 3.702854 4.118878 4.649584 5.110539 5.102897 5.315657 13.864237 13.833456 13.844236 13.882900 13.882685 13.860736 29.702616 29.753795 57.409446 57.408043 57.401239 57.402786 57.408524 57.410432 57.402736 57.407066 57.403933 57.389267 57.382753 57.386055 57.387900 57.397353 57.383873 80.072824 80.092680 80.075317 80.042495 105.855559 105.851903 105.848350 105.844343 105.839619 495.169326 495.386691</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.964331420882D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27095.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T18:51:52.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">1.162394 0.230590 -0.173875 -0.141438 -0.129019 -0.567298 -0.532394 -0.224592 -0.645704 -0.021512 -0.122662 -0.068591 -0.515190 -0.301961 -0.436286 0.192003 -0.391158 0.200087 -0.695925 -0.117139 -0.798570 0.345563 -0.252272 -0.134697 -0.373492 -0.388455 0.249535 0.271993 0.240891 0.240940 0.335991 0.241823 0.241894 0.278925 0.262303 0.272359 0.368591 0.287503 0.237048 0.258368 0.288618 0.293503 0.254986 0.276319</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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                           <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">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="312">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="312">0.74106 1.22732 0.97842 1.00438 1.14514 0.59903 1.79786 1.79592 1.79654 0.20952 0.20989 0.20768 0.70562 0.67859 0.70949 0.51811 0.47175 0.25707 0.74108 1.22730 0.97831 1.00849 1.07650 0.86455 1.79831 1.79513 1.80060 0.21176 0.21196 0.21122 0.68660 0.65000 0.71894 0.65808 0.52336 0.70090 1.13246 0.85920 0.96216 0.88079 1.05617 1.16638 1.17580 0.22889 0.34754 0.36809 1.13257 0.85908 0.98491 0.84540 1.11147 1.22575 1.02952 0.31141 0.36948 0.29945 1.13256 0.85910 0.97988 0.86692 1.01121 1.29202 1.05861 0.27853 0.39901 0.30520 1.13287 0.85887 0.98175 1.01377 1.24062 1.20361 0.81478 0.50634 0.49106 0.28972 1.13288 0.85889 0.98094 1.01967 1.19150 1.05952 1.00549 0.47353 0.40726 0.38560 1.15940 0.83092 0.84531 0.72428 0.99728 1.05456 0.99037 0.20241 0.26320 0.13124 1.15975 0.83052 0.85559 0.86305 1.08594 0.90472 0.93867 0.39768 0.33660 0.15224 1.16004 0.82992 0.90378 0.89687 0.89503 0.81430 1.10324 0.03358 0.24662 0.20928 1.16000 0.82988 0.90509 0.88893 0.91908 0.78196 1.12768 0.04908 0.24995 0.18491 1.17439 0.81376 0.73553 0.59417 0.82879 0.86447 0.87929 0.00304 0.10387 0.05509 1.17426 0.81415 0.72499 0.65655 0.88012 0.90740 0.88919 0.13040 0.17433 0.15498 1.17443 0.81417 0.75026 0.62840 0.86862 0.80840 0.90395 0.09266 0.10336 0.16304 1.17454 0.81411 0.73085 0.73840 0.79131 0.91934 0.80287 0.14009 0.22030 0.07539 1.17463 0.81391 0.80242 0.23283 0.79278 0.86335 0.77755 0.07018 0.13847 0.11582 1.17436 0.81426 0.73587 0.61467 0.86608 0.88931 0.86966 0.15236 0.17757 0.10239 1.17473 0.81377 0.80120 0.35235 0.75234 0.90184 0.76625 0.09852 0.01499 0.08991 1.17439 0.81422 0.72263 0.76428 0.89880 0.89054 0.83813 0.20230 0.16930 0.18762 1.17448 0.81386 0.75550 0.58286 0.78680 0.82686 0.94561 -0.04362 0.23487 -0.03095 1.17418 0.81427 0.72663 0.72442 0.94819 0.85886 0.93757 0.22768 0.14332 0.21801 1.17442 0.81402 0.77434 0.35593 0.84676 0.79511 0.93127 -0.01481 0.20902 -0.07769 1.17438 0.81403 0.75473 0.56270 0.90665 0.75081 0.95780 -0.03976 0.20075 0.15403 1.17438 0.81405 0.75731 0.53964 0.93533 0.75266 0.92759 0.03329 0.20529 0.04416 1.17438 0.81405 0.75617 0.54615 0.92830 0.74875 0.93373 0.05898 0.21200 0.09236 1.17441 0.81401 0.75876 0.56454 0.91021 0.73989 0.95208 0.03870 0.21738 0.16448 0.51076 0.24034 0.50754 0.22519 0.51154 0.23647 0.51353 0.24512 0.50686 0.15619 0.51332 0.23529 0.51304 0.24080 0.49480 0.20606 0.51147 0.22641 0.50830 0.22352 0.48136 0.17146 0.49743 0.22312 0.50524 0.25633 0.50416 0.24141 0.50493 0.20309 0.50509 0.20372 0.50782 0.20648 0.50906 0.21832</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.946593 0.136912 -0.177474 -0.169049 -0.183032 -0.533393 -0.515285 -0.198966 -0.524759 -0.092665 -0.096569 -0.052406 -0.506370 -0.307289 -0.407201 0.218059 -0.396521 0.234100 -0.662206 -0.046257 -0.773137 0.191647 -0.236127 -0.183702 -0.264861 -0.334472 0.248892 0.267276 0.251989 0.241355 0.336951 0.251395 0.246162 0.299137 0.262120 0.268173 0.347180 0.279444 0.238429 0.254437 0.291976 0.291192 0.285702 0.272616</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29563800e+00 1.17793042e-01 3.31600186e-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">-3.2932 0.2994 0.8428</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4125</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.2871 -176.5009 -165.1316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">35.7709 -41.2547 4.9953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3139 -5.5277 5.8416 35.7709 -41.2547 4.9953</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-464.1801 -200.9015 -231.5101 -56.6248 -28.5080 -25.7334 -99.8062 -41.9432 -97.8077 -41.4269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19777.7411 -2564.4924 -1809.2478 44.5046 -1438.7532 29.9058 204.0444 -334.9692 294.6074 -3766.7289 -3485.1013 -719.4794 92.3722 -225.9813 -34.6364</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">-1971.7862305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.1E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.522E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2333834,-4.1097114,4.3430948,26.594799,-30.6718654,3.7139073</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18N4O5S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.295638 0.117793 0.3316002</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="3.76335628"
                        y3="-1.06755609"
                        z3="1.53087052">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000070708 -0.000003530 0.000006306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004148 0.000033503 -0.000035710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018239 0.000020541 -0.000009211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003489 0.000000381 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002787 -0.000011878 -0.000006334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005796 -0.000009632 0.000044225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015705 -0.000012541 -0.000034713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009475 0.000006121 0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000022066 0.000052803 -0.000012237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004249 -0.000002522 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016741 -0.000004496 0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001596 0.000031184 -0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000139 0.000002577 0.000013561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005132 -0.000022885 -0.000004900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020099 -0.000013992 -0.000015219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023762 -0.000044860 -0.000017079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001496 0.000001005 0.000002144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019330 -0.000002098 -0.000008695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004195 -0.000034872 0.000028378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000060154 -0.000000921 0.000023228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001151 0.000000394 0.000015518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004010 -0.000013600 -0.000006122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009511 0.000012226 -0.000003822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006989 0.000006704 0.000001335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003583 0.000006774 0.000006511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001025 0.000009147 0.000004660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001103 -0.000003579 -0.000007958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001807 -0.000000530 -0.000004915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003532 -0.000002932 -0.000005048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000844 -0.000000053 -0.000006480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000990 0.000002313 0.000007563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000530 0.000000480 -0.000001014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001002 -0.000000640 0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001814 -0.000005231 0.000005965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005189 0.000008129 -0.000009266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004156 0.000007013 0.000001036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000012637 0.000009072 0.000011222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000977 -0.000002825 -0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002050 -0.000005718 -0.000001747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002065 -0.000005924 0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003602 0.000000925 0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008475 -0.000005484 0.000007652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000232 0.000003601 -0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003340 -0.000004152 0.000001319</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="6.78609068"
                        y3="2.06933468"
                        z3="0.34273906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.40148283"
                        y3="2.62471693"
                        z3="0.5914238"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.44832998"
                        y3="2.53072538"
                        z3="-0.65908304"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.7218003"
                        y3="0.00329784"
                        z3="-1.32913313"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.87124535"
                        y3="-1.39954859"
                        z3="3.12044504"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.37063912"
                        y3="-2.05230519"
                        z3="0.38286456"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.32277778"
                        y3="1.55173508"
                        z3="-0.86765432"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.52878856"
                        y3="0.66213625"
                        z3="1.33434694"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.91208304"
                        y3="0.17026986"
                        z3="1.07675914"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.07474261"
                        y3="-0.07849301"
                        z3="0.11237275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.27045046"
                        y3="0.4763131"
                        z3="0.56600332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.28968304"
                        y3="0.50690522"
                        z3="1.73765993"/>
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                        id="a14"
                        x3="-6.24701509"
                        y3="1.65430401"
                        z3="1.352854"/>
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                        id="a15"
                        x3="5.20116331"
                        y3="0.86446893"
                        z3="0.05205689"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.28583066"
                        y3="1.97648474"
                        z3="0.05727089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.12032001"
                        y3="2.31251228"
                        z3="-1.84811968"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.82899783"
                        y3="-0.44533517"
                        z3="-0.56747698"/>
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                        id="a19"
                        x3="6.17361057"
                        y3="3.17062669"
                        z3="-1.06709176"/>
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                        id="a20"
                        x3="1.95175103"
                        y3="-0.74372655"
                        z3="1.1173565"/>
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                        id="a21"
                        x3="-4.3519128"
                        y3="-1.88252584"
                        z3="-0.62830351"/>
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                        id="a22"
                        x3="-0.71631861"
                        y3="-0.30041047"
                        z3="0.53918018"/>
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                        id="a23"
                        x3="1.06835971"
                        y3="-0.53605647"
                        z3="2.1932371"/>
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                        id="a24"
                        x3="1.56800965"
                        y3="-0.74584192"
                        z3="-0.23274448"/>
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                        id="a25"
                        x3="-0.2878578"
                        y3="-0.31074296"
                        z3="1.89620439"/>
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                        id="a26"
                        x3="0.20500173"
                        y3="-0.51985923"
                        z3="-0.51688114"/>
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                        id="a27"
                        x3="-5.82421158"
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                        z3="1.88095296"/>
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                        id="a28"
                        x3="-4.72921023"
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                        z3="2.65988625"/>
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                        id="a29"
                        x3="-7.05574301"
                        y3="1.3266959"
                        z3="0.67940972"/>
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                        id="a30"
                        x3="-6.65580039"
                        y3="2.20464432"
                        z3="2.21271455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.62769585"
                        y3="-0.05305287"
                        z3="-0.38776259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.46132556"
                        y3="2.94621709"
                        z3="-2.46525274"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.64794466"
                        y3="1.605067"
                        z3="-2.51208756"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.66262469"
                        y3="2.1415884"
                        z3="-0.33816884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72413006"
                        y3="4.08575269"
                        z3="-0.64836188"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.03683747"
                        y3="3.42970575"
                        z3="-1.70049582"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.13782559"
                        y3="0.7753918"
                        z3="2.16441783"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.38297296"
                        y3="-1.91523911"
                        z3="-1.15880194"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.18123372"
                        y3="-2.30426473"
                        z3="0.37820874"/>
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                        id="a40"
                        x3="-5.08704847"
                        y3="-2.48585925"
                        z3="-1.1832948"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.44085621"
                        y3="-0.5688898"
                        z3="3.22225337"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.30264146"
                        y3="-0.91681905"
                        z3="-1.0247705"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.02259914"
                        y3="-0.1402782"
                        z3="2.68815645"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.16496679"
                        y3="-0.49752399"
                        z3="-1.54626014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3142999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18N4O5S2)]</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="3.76336"
                        y3="-1.06756"
                        z3="1.53087"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.78609"
                        y3="2.06934"
                        z3="0.34274"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.40148"
                        y3="2.62472"
                        z3="0.59142"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.44833"
                        y3="2.53073"
                        z3="-0.65908"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.7218"
                        y3="0.0033"
                        z3="-1.32913"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.87125"
                        y3="-1.39955"
                        z3="3.12045"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.37064"
                        y3="-2.05231"
                        z3="0.38287"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.32278"
                        y3="1.55174"
                        z3="-0.86765"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.52879"
                        y3="0.66214"
                        z3="1.33435"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.91208"
                        y3="0.17027"
                        z3="1.07676"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.07474"
                        y3="-0.07849"
                        z3="0.11237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.27045"
                        y3="0.47631"
                        z3="0.5660"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.28968"
                        y3="0.50691"
                        z3="1.73766"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.24702"
                        y3="1.6543"
                        z3="1.35285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.20116"
                        y3="0.86447"
                        z3="0.05206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.28583"
                        y3="1.97649"
                        z3="0.05727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.12032"
                        y3="2.31251"
                        z3="-1.84812"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.8290"
                        y3="-0.44534"
                        z3="-0.56748"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.17361"
                        y3="3.17063"
                        z3="-1.06709"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.95175"
                        y3="-0.74373"
                        z3="1.11736"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35191"
                        y3="-1.88253"
                        z3="-0.6283"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.71632"
                        y3="-0.30041"
                        z3="0.53918"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.06836"
                        y3="-0.53606"
                        z3="2.19324"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.56801"
                        y3="-0.74584"
                        z3="-0.23274"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.28786"
                        y3="-0.31074"
                        z3="1.8962"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.2050"
                        y3="-0.51986"
                        z3="-0.51688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.82421"
                        y3="-0.44715"
                        z3="1.88095"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.72921"
                        y3="0.73918"
                        z3="2.65989"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.05574"
                        y3="1.3267"
                        z3="0.67941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.6558"
                        y3="2.20464"
                        z3="2.21272"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6277"
                        y3="-0.05305"
                        z3="-0.38776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.46133"
                        y3="2.94622"
                        z3="-2.46525"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.64794"
                        y3="1.60507"
                        z3="-2.51209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.66263"
                        y3="2.14159"
                        z3="-0.33817"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72413"
                        y3="4.08575"
                        z3="-0.64836"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.03684"
                        y3="3.42971"
                        z3="-1.7005"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.13783"
                        y3="0.77539"
                        z3="2.16442"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.38297"
                        y3="-1.91524"
                        z3="-1.1588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.18123"
                        y3="-2.30427"
                        z3="0.37821"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.08705"
                        y3="-2.48586"
                        z3="-1.18329"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.44086"
                        y3="-0.56889"
                        z3="3.22225"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.30264"
                        y3="-0.91682"
                        z3="-1.02477"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.0226"
                        y3="-0.14028"
                        z3="2.68816"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.16497"
                        y3="-0.49752"
                        z3="-1.54626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3142999999998</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/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/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-12869.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=000281345-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281345</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000420 0.000081 0.087608 0.025871</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.700425e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2563.2805031127</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="3.763356"
                                 y3="-1.067556"
                                 z3="1.530871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.786091"
                                 y3="2.069335"
                                 z3="0.342739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.401483"
                                 y3="2.624717"
                                 z3="0.591424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.44833"
                                 y3="2.530725"
                                 z3="-0.659083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.7218"
                                 y3="0.003298"
                                 z3="-1.329133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.871245"
                                 y3="-1.399549"
                                 z3="3.120445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.370639"
                                 y3="-2.052305"
                                 z3="0.382865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.322778"
                                 y3="1.551735"
                                 z3="-0.867654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.528789"
                                 y3="0.662136"
                                 z3="1.334347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.912083"
                                 y3="0.17027"
                                 z3="1.076759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.074743"
                                 y3="-0.078493"
                                 z3="0.112373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.27045"
                                 y3="0.476313"
                                 z3="0.566003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.289683"
                                 y3="0.506905"
                                 z3="1.73766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.247015"
                                 y3="1.654304"
                                 z3="1.352854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.201163"
                                 y3="0.864469"
                                 z3="0.052057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.285831"
                                 y3="1.976485"
                                 z3="0.057271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.12032"
                                 y3="2.312512"
                                 z3="-1.84812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.828998"
                                 y3="-0.445335"
                                 z3="-0.567477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.173611"
                                 y3="3.170627"
                                 z3="-1.067092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.951751"
                                 y3="-0.743727"
                                 z3="1.117357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.351913"
                                 y3="-1.882526"
                                 z3="-0.628304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.716319"
                                 y3="-0.30041"
                                 z3="0.53918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.06836"
                                 y3="-0.536056"
                                 z3="2.193237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.56801"
                                 y3="-0.745842"
                                 z3="-0.232744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.287858"
                                 y3="-0.310743"
                                 z3="1.896204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.205002"
                                 y3="-0.519859"
                                 z3="-0.516881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.824212"
                                 y3="-0.447145"
                                 z3="1.880953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.72921"
                                 y3="0.739178"
                                 z3="2.659886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.055743"
                                 y3="1.326696"
                                 z3="0.67941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.6558"
                                 y3="2.204644"
                                 z3="2.212715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.627696"
                                 y3="-0.053053"
                                 z3="-0.387763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.461326"
                                 y3="2.946217"
                                 z3="-2.465253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.647945"
                                 y3="1.605067"
                                 z3="-2.512088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.662625"
                                 y3="2.141588"
                                 z3="-0.338169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.72413"
                                 y3="4.085753"
                                 z3="-0.648362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.036837"
                                 y3="3.429706"
                                 z3="-1.700496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.137826"
                                 y3="0.775392"
                                 z3="2.164418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.382973"
                                 y3="-1.915239"
                                 z3="-1.158802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.181234"
                                 y3="-2.304265"
                                 z3="0.378209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.087048"
                                 y3="-2.485859"
                                 z3="-1.183295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.440856"
                                 y3="-0.56889"
                                 z3="3.222253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.302641"
                                 y3="-0.916819"
                                 z3="-1.02477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.022599"
                                 y3="-0.140278"
                                 z3="2.688156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.164967"
                                 y3="-0.497524"
                                 z3="-1.54626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3142999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.515381 0.000000 9.925206 12.202756 0.000000 8.351763 10.293683 2.321079 0.000000 9.964664 12.787142 3.265422 3.464898 0.000000 1.627453 5.314615 10.419892 9.127325 10.667391 0.000000 1.629859 4.777440 10.835700 9.122834 10.440966 2.858291 0.000000 3.595353 2.793004 9.891484 7.835307 10.173700 4.981856 3.815127 0.000000 1.901669 2.838822 10.149579 8.432071 10.611445 2.805897 2.880715 2.383828 0.000000 6.804404 9.909582 3.529444 2.978667 3.702797 7.256344 7.645873 7.617900 7.461559 0.000000 6.088824 9.120341 4.313239 3.047934 3.922455 6.793266 6.746262 6.674307 6.756359 1.301177 0.000000 8.237508 11.172943 2.428070 2.529294 2.433454 8.736775 9.005324 8.778125 8.834675 1.483137 2.309701 0.000000 9.191257 12.256072 2.410702 3.637417 3.137764 9.458819 10.084981 10.013927 9.827978 2.490601 3.649670 1.553239 0.000000 10.375343 13.078778 1.495460 3.556493 3.192918 10.715857 11.287799 10.801005 10.821400 3.660650 4.685001 2.431791 1.543076 0.000000 2.826110 2.012013 10.761296 8.837186 11.043569 4.038498 3.050701 1.445601 1.461948 8.207112 7.337004 9.493485 10.631414 11.548883 0.000000 8.730813 11.075991 1.396497 1.233594 2.806704 9.344438 9.553619 8.668567 9.003108 2.487760 3.019086 1.584159 2.447671 2.372463 9.551945 0.000000 4.968278 2.762932 10.805424 8.653507 11.097449 6.326628 4.958926 1.475184 3.633421 8.812696 7.831307 9.868444 11.157338 11.827755 2.390405 9.603078 0.000000 8.866723 11.918991 3.331067 3.282007 1.256378 9.497659 9.387163 9.371947 9.613095 2.599432 2.860540 1.564029 2.536267 3.179139 10.134275 2.559405 10.403590 0.000000 5.524576 1.890926 11.706045 9.651823 12.312654 6.612327 5.712451 2.467016 3.842509 9.805512 8.943336 10.908929 12.098312 12.744698 2.741626 10.587261 1.567095 11.592334 0.000000 1.886206 5.646609 8.105126 6.560385 8.088680 2.850776 2.846555 3.851128 2.943580 4.949133 4.202997 6.364611 7.374769 8.545512 3.778867 6.887000 5.307964 6.993301 6.157766 0.000000 8.437049 11.858131 4.785872 4.504908 2.433944 9.050233 8.782608 9.332829 9.444267 3.032214 2.998106 2.645208 3.490928 4.474993 9.963440 3.919993 10.431179 1.515529 11.683901 6.639305 0.000000 4.651822 7.870225 5.523573 4.112790 5.351418 5.377432 5.382445 5.549966 5.391655 2.309093 1.441085 3.638113 4.796225 5.922126 6.050688 4.261209 6.825900 4.261434 7.880314 2.765758 4.133238 0.000000 2.825637 6.550180 7.376663 6.159656 7.668394 3.075955 4.059742 4.931446 3.761373 4.193965 3.797164 5.672361 6.459104 7.682358 4.860677 6.288289 6.392596 6.512189 7.101608 1.407489 6.257271 2.444691 0.000000 2.834322 5.956910 7.785484 6.006773 7.409764 4.120206 3.152864 3.642900 3.633784 4.756605 3.719423 6.018245 7.244296 8.327631 3.984221 6.462401 4.958011 6.412805 6.102985 1.403579 6.041027 2.452027 2.485768 0.000000 4.137459 7.623567 6.038919 4.959034 6.326859 4.470168 5.198541 5.689086 4.945934 2.790953 2.535538 4.271994 5.070694 6.298269 5.908583 4.959524 7.081654 5.168152 7.915279 2.410379 5.035890 1.423095 1.406528 2.857617 0.000000 4.141877 7.124156 6.522988 4.761630 6.005034 5.238829 4.528848 4.622837 4.849669 3.568219 2.405827 4.711122 6.027335 7.060554 5.215523 5.170006 5.827081 5.034806 7.038943 2.402495 4.757599 1.418540 2.844361 1.410529 2.471764 0.000000 9.613996 12.950618 3.358262 4.578680 3.243153 9.820657 10.428605 10.701017 10.426596 3.083573 4.162006 2.235183 1.102935 2.207655 11.252737 3.400943 11.887156 2.642965 12.873500 7.818992 3.244126 5.283224 6.900216 7.694276 5.538055 6.488938 0.000000 8.755720 11.821195 2.878497 3.983196 4.176006 8.874350 9.786953 9.748963 9.352729 2.476267 3.768899 2.159608 1.103894 2.202163 10.267852 2.915668 10.945809 3.439317 11.775985 7.015244 4.222307 4.656332 5.954477 7.087141 4.627219 6.001956 1.792520 0.000000 11.113520 13.865830 2.104561 4.031709 2.750460 11.523460 11.919219 11.485416 11.622046 4.320315 5.206385 2.914424 2.216059 1.102223 12.281652 2.912335 12.474644 3.106962 13.470938 9.252751 4.395443 6.546406 8.471279 8.916084 7.068668 7.586784 2.471211 3.111305 0.000000 10.942167 13.572014 2.092452 4.317571 4.273519 11.163909 11.960448 11.421214 11.324570 4.409591 5.532652 3.374712 2.230307 1.099700 12.126503 3.211658 12.457087 4.253124 13.277200 9.164204 5.484910 6.659839 8.196003 9.072854 6.854053 7.870465 2.798855 2.461565 1.811566 0.000000 2.861142 2.525875 11.391754 9.440539 11.388609 4.147975 2.484164 2.123311 2.164429 8.667325 7.718701 9.958072 11.136433 12.122441 1.103276 10.128924 2.825946 10.465593 3.339405 4.031748 10.148765 6.416146 5.261406 4.121291 6.346392 5.444280 11.681121 10.825031 12.802820 12.757114 0.000000 5.706710 3.749436 10.330617 8.123887 10.660563 7.101683 5.753714 2.125111 4.433795 8.638223 7.649394 9.567280 10.894811 11.441833 3.349311 9.155122 1.103045 10.070467 2.221966 5.722652 10.215886 6.809935 6.733496 5.194870 7.223908 5.824614 11.670334 10.751931 12.048014 12.084031 3.830405 0.000000 5.200010 3.108208 11.522210 9.329131 11.542796 6.626448 4.836180 2.112599 4.115421 9.392153 8.328390 10.446209 11.785501 12.507209 2.706093 10.267398 1.104409 10.851359 2.194383 5.687843 10.756817 7.310604 6.906308 5.231448 7.637874 6.174285 12.454749 11.626884 13.101406 13.193385 2.694908 1.791352 0.000000 3.715113 3.197639 9.124451 7.128821 9.675832 4.954310 4.313921 1.031544 2.395063 7.008202 6.168398 8.156246 9.334081 10.064689 2.037255 7.959999 2.105716 8.879888 2.809858 3.656595 8.972764 5.090014 4.506440 3.568722 5.158747 4.366966 10.080978 9.020975 10.797357 10.629246 2.946254 2.410360 2.992536 0.000000 5.928768 2.485153 11.289418 9.303346 12.171245 6.908374 6.369547 2.903984 4.132932 9.638009 8.873674 10.695530 11.823930 12.378414 3.337776 10.254084 2.224498 11.485026 1.102190 6.377498 11.710995 7.882136 7.149266 6.386735 7.870705 7.189557 12.661311 11.463699 13.141557 12.844727 4.148123 2.488837 3.103721 2.850579 0.000000 6.432945 2.467446 12.673307 10.575038 13.215937 7.522244 6.442162 3.403897 4.812486 10.831347 9.930501 11.904381 13.126568 13.745389 3.608543 11.550083 2.223275 12.533863 1.101581 7.156531 12.612416 8.890520 8.155436 7.035451 8.976545 7.979598 13.901918 12.833228 14.446017 14.293436 3.979768 2.729812 2.432491 3.860115 1.805709 0.000000 2.384745 2.776613 10.815329 9.207357 11.433832 2.692319 3.429049 3.234265 1.035747 8.145564 7.547262 9.547776 10.439691 11.447521 2.115187 9.730776 4.296918 10.406296 4.153632 3.681730 10.242996 6.170070 4.275661 4.561154 5.539826 5.761926 11.033641 9.879534 12.296028 11.880013 2.727622 5.157905 4.776849 3.210242 4.383375 5.058575 0.000000 7.682638 11.024578 5.267720 4.474437 3.029836 8.438102 7.906581 8.454778 8.686463 3.093351 2.588627 3.079300 4.229872 5.220420 9.103864 4.176063 9.521293 2.145057 10.826021 5.917146 1.105144 3.549910 5.740442 5.170813 4.635429 3.902911 4.165940 4.841556 5.232438 6.249157 9.233331 9.320601 9.786798 8.171397 10.918415 11.723238 9.533483 0.000000 8.122474 11.807280 5.082257 4.999025 3.257792 8.554577 8.555585 9.420145 9.250851 2.867410 3.076042 2.788340 3.313524 4.570301 9.908412 4.294038 10.620267 2.183928 11.801955 6.371430 1.104565 4.005869 5.829162 5.987967 4.629991 4.819166 2.899398 3.843029 4.640841 5.460691 10.093056 10.504603 10.965831 9.044608 11.832262 12.768890 9.975957 1.775096 0.000000 9.365251 12.808201 5.419085 5.303424 2.572952 9.997663 9.596284 10.244346 10.426539 4.110151 4.067941 3.535723 4.186846 4.991846 10.890274 4.700369 11.298527 2.146989 12.602055 7.607412 1.101113 5.181349 7.286408 6.944134 6.103005 5.684633 3.753582 5.029806 4.677714 5.999557 11.016222 11.059942 11.564663 9.933996 12.663088 13.500000 11.242375 1.797242 1.814324 0.000000 2.916067 6.619922 7.996123 6.969686 8.505654 2.570438 4.341229 5.434139 3.822950 4.908929 4.719246 6.384914 6.975780 8.218309 5.122945 7.020754 6.895623 7.327236 7.401448 2.173055 7.078743 3.453168 1.094854 3.461861 2.193969 3.938383 7.388851 6.332220 9.069261 8.617859 5.552291 7.336685 7.436959 4.995954 7.415780 8.457968 4.073536 6.653993 6.535136 8.105378 0.000000 2.947492 5.557744 8.631807 6.715129 8.082754 4.458290 2.747250 3.193650 3.607529 5.726389 4.599715 6.904846 8.203743 9.239069 3.568469 7.276674 4.364149 7.161822 5.629690 2.177566 6.735938 3.455433 3.467564 1.093719 3.950962 2.194452 8.643469 8.109620 9.773277 10.023897 3.493975 4.653811 4.445569 3.416845 6.072396 6.462314 4.590509 5.774168 6.777462 7.556092 4.347520 0.000000 5.010441 8.447426 5.587138 4.921629 6.183989 5.071720 6.169054 6.639258 5.770145 2.502637 2.783071 3.928391 4.419309 5.683140 6.833282 4.695841 8.020563 5.018055 8.766380 3.417355 5.011853 2.176591 2.184879 3.950901 1.093659 3.453020 4.878651 3.809620 6.525787 6.120266 7.327708 8.133727 8.636256 6.026349 8.631920 9.846805 6.250087 4.849839 4.471652 6.083554 2.556869 5.044408 0.000000 5.022489 7.646848 6.460587 4.553883 5.583579 6.235607 5.168229 4.979942 5.627971 3.856530 2.563961 4.718581 6.168932 7.072944 5.762377 5.066908 5.993470 4.765913 7.339108 3.411153 4.504597 2.166080 3.937819 2.188652 3.449717 1.094074 6.616297 6.328776 7.467542 7.972610 5.924071 5.840076 6.256489 4.803630 7.516257 8.204444 6.596140 3.537740 4.806069 5.320912 5.032144 2.556726 4.335140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18N4O5S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.275252"
                                 y3="-1.911299"
                                 z3="-0.152983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.371454"
                                 y3="1.335832"
                                 z3="-0.661252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.798175"
                                 y3="1.935219"
                                 z3="-1.330665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.85081"
                                 y3="2.444239"
                                 z3="-0.174777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.187272"
                                 y3="0.643861"
                                 z3="1.643218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.378607"
                                 y3="-3.000373"
                                 z3="-1.357906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.855492"
                                 y3="-2.19632"
                                 z3="1.343188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.893377"
                                 y3="1.547436"
                                 z3="0.609666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.082526"
                                 y3="-0.333562"
                                 z3="-0.842472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.368764"
                                 y3="-0.479346"
                                 z3="-0.479309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.540017"
                                 y3="-0.225633"
                                 z3="0.491191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.720368"
                                 y3="0.069403"
                                 z3="-0.211477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.735839"
                                 y3="-0.473454"
                                 z3="-1.253915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.665555"
                                 y3="0.730646"
                                 z3="-1.512482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.756716"
                                 y3="0.473161"
                                 z3="0.173382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.700032"
                                 y3="1.621703"
                                 z3="-0.526928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.707122"
                                 y3="2.682132"
                                 z3="1.085537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.304018"
                                 y3="-0.145003"
                                 z3="1.223644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.78299"
                                 y3="3.009125"
                                 z3="-0.005963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.471208"
                                 y3="-1.38703"
                                 z3="0.015365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.862555"
                                 y3="-1.365483"
                                 z3="2.006183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.18648"
                                 y3="-0.659454"
                                 z3="0.25357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.595671"
                                 y3="-1.731436"
                                 z3="-1.031461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.084422"
                                 y3="-0.701573"
                                 z3="1.177509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.755278"
                                 y3="-1.360047"
                                 z3="-0.907651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.273269"
                                 y3="-0.33596"
                                 z3="1.289741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.293332"
                                 y3="-1.358999"
                                 z3="-0.905378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.167701"
                                 y3="-0.748267"
                                 z3="-2.159607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.483642"
                                 y3="0.802866"
                                 z3="-0.777355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.058703"
                                 y3="0.781454"
                                 z3="-2.538247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.159546"
                                 y3="-0.106622"
                                 z3="1.021202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.062488"
                                 y3="3.553428"
                                 z3="1.290471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.215663"
                                 y3="2.394618"
                                 z3="2.02279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.249148"
                                 y3="1.803722"
                                 z3="-0.15412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.357111"
                                 y3="3.597914"
                                 z3="-0.834684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.650863"
                                 y3="3.534416"
                                 z3="0.423393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.696074"
                                 y3="-0.665777"
                                 z3="-1.607954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.895937"
                                 y3="-1.146177"
                                 z3="2.494954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.699978"
                                 y3="-2.23986"
                                 z3="1.351128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.613578"
                                 y3="-1.59255"
                                 z3="2.778746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.969617"
                                 y3="-2.285239"
                                 z3="-1.89874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.8128"
                                 y3="-0.465359"
                                 z3="1.958463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.483779"
                                 y3="-1.596664"
                                 z3="-1.688285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.644948"
                                 y3="0.208905"
                                 z3="2.162652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3142999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,26,23,24,13,17,14,19,18,22,20,16,15,12,8,11,9,10,5,4,6,7,3,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.2,19.2,20.1,21.1,22.1,23.1/rA:44SSOO1O1O1O1NNN2N2CCCCC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s1;;s10;s10;s12;s3s13;s2s8s9;s3s4s12;s8;s5s12;s2s17;s1;s18;s11;s20;s20;s22s23;s22s24;s13;s13;s14;s14;s15;s17;s17;s8;s19;s19;s9;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3534791 0.0626029 0.0582285</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= 20100 NPrTT= 101174 LenC2= 14966 LenP2D= 44695.</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= 312 RedAO= T EigKep= 7.13D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 289 289 289 289 289 MxSgAt= 44 MxSgA2= 44.</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">-1970.99066666948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.03683942608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046172756594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1968.64617409549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.390665330588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.13107739447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.484903298980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.62870637037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.497628975898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.71403773514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085331364779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.77315835732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059120622171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78246530093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009306943619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78560243754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003137136602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78588946255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287025012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78612898727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239524723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78616581217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036824898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78617157538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005763213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78617502585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003450470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78616804224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006983611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78617920085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011158612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78617989547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000694619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618129109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001395621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618142039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618142883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618142956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618142965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.78618142969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1971.78618143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.964331639820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.763656348771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.264258024409e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314926 IEndB=      314926 NGot=   402653184 MDV=   402452555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402452555 LenY=   402354770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 9.97D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.02D+02 3.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 9.57D-01 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.19D-03 2.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.48D-07 2.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.27D-11 3.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.34D-15 6.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 659 with 135 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 284.97 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">423.994 5.619 229.682 -5.437 15.294 201.221</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">693.002 31.376 452.617 -26.691 61.109 463.424</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">PT6583S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T19:19:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.31229 -88.08160 -18.82735 -18.78933 -18.78400 -18.78092 -18.78033 -14.07612 -14.07389 -14.04993 -14.02245 -10.05107 -10.02695 -10.00336 -9.98748 -9.98216 -9.98094 -9.97447 -9.95408 -9.95378 -9.95316 -9.94881 -9.94778 -9.94547 -9.93887 -9.92082 -7.90358 -7.68199 -5.92346 -5.92172 -5.92070 -5.70499 -5.70138 -5.69103 -1.03126 -0.98911 -0.98872 -0.97814 -0.96467 -0.89677 -0.89381 -0.83202 -0.82732 -0.79270 -0.74363 -0.72279 -0.71472 -0.70805 -0.69524 -0.67496 -0.65509 -0.61769 -0.59893 -0.58927 -0.57304 -0.55967 -0.55653 -0.54811 -0.52058 -0.50327 -0.48499 -0.48027 -0.47244 -0.46388 -0.45539 -0.44596 -0.44221 -0.43207 -0.43024 -0.42420 -0.42098 -0.41909 -0.41249 -0.40247 -0.40061 -0.39823 -0.39277 -0.39004 -0.38917 -0.38130 -0.37692 -0.36853 -0.35726 -0.35291 -0.34677 -0.34491 -0.34027 -0.33492 -0.33394 -0.32289 -0.30033 -0.27841 -0.27410 -0.27086 -0.26991 -0.26370 -0.25685 -0.25297 -0.25058 -0.24231 -0.23626 -0.21718 -0.20852 -0.19943</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.14613 -0.10607 -0.09647 -0.07973 -0.07501 -0.06217 -0.03975 -0.02728 -0.01639 -0.00267 0.02075 0.02234 0.05767 0.06269 0.06705 0.07196 0.07564 0.08082 0.08835 0.09945 0.10177 0.10744 0.10943 0.11405 0.11979 0.12318 0.12815 0.13119 0.13236 0.13408 0.13825 0.14670 0.14931 0.15641 0.15832 0.16314 0.17302 0.17751 0.18130 0.18501 0.19564 0.19956 0.20953 0.21764 0.22574 0.23020 0.23555 0.24297 0.24680 0.25002 0.25617 0.25818 0.26481 0.27544 0.27974 0.28263 0.29428 0.29669 0.29828 0.30087 0.30443 0.30606 0.31597 0.32193 0.32743 0.32837 0.33542 0.34694 0.35005 0.35348 0.35583 0.36249 0.36694 0.36879 0.36944 0.37526 0.38754 0.39042 0.39396 0.39778 0.40345 0.40767 0.40912 0.43210 0.43710 0.45316 0.45479 0.46579 0.46736 0.48984 0.49524 0.50351 0.50643 0.51877 0.52705 0.53572 0.54653 0.56345 0.57548 0.58141 0.58309 0.59359 0.59805 0.59870 0.60812 0.62516 0.63349 0.63604 0.63938 0.65283 0.66619 0.67649 0.68335 0.69238 0.70938 0.73220 0.74255 0.76221 0.77600 0.78109 0.78477 0.78986 0.79942 0.80514 0.81248 0.82610 0.85140 0.86803 0.87057 0.87420 0.88625 0.89082 0.89910 0.90323 0.91377 0.94407 0.94683 0.94793 0.95849 0.97688 0.98369 0.98959 1.00753 1.01025 1.02232 1.04168 1.04564 1.05415 1.06224 1.06564 1.07881 1.09355 1.10075 1.10334 1.13037 1.13986 1.15326 1.17144 1.21258 1.21448 1.24225 1.27452 1.30461 1.31721 1.33366 1.42803 1.43027 1.47295 1.49023 1.50122 1.56600 1.63707 1.68795 1.75358 5.05098 5.06029 5.13851 5.14406 5.15479 5.22062 7.33122 7.43064 22.24020 22.36314 22.44783 22.46906 22.48826 22.50525 22.52990 22.53630 22.57960 22.59158 22.59512 22.60034 22.63172 22.67548 22.73906 31.43464 31.44628 31.46326 31.54596 41.41464 41.44016 41.47866 41.50183 41.54867 191.56317 191.67684</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.946399 0.136900 -0.177511 -0.169036 -0.183032 -0.533380 -0.515216 -0.199013 -0.524727 -0.092699 -0.096507 -0.052446 -0.506336 -0.307210 -0.407187 0.218106 -0.396471 0.234146 -0.662323 -0.046092 -0.773245 0.191541 -0.236025 -0.183855 -0.265019 -0.334231 0.248877 0.267243 0.251953 0.241347 0.337019 0.251392 0.246168 0.299152 0.262139 0.268192 0.347160 0.279466 0.238446 0.254454 0.291958 0.291241 0.285700 0.272561</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S S O O O O O N N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.946399 0.136900 -0.177511 -0.169036 -0.183032 -0.533380 -0.515216 0.100139 -0.177567 -0.092699 -0.096507 -0.052446 0.009784 0.186090 -0.070167 0.218106 0.101088 0.234146 -0.131992 -0.046092 -0.000880 0.191541 0.055932 0.107386 0.020681 -0.061670</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.29147727e+00 -3.91471803e-02 -3.64455153e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.23993826e+02 5.61923605e+00 2.29681975e+02 -5.43667027e+00 1.52940478e+01 2.01221339e+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">-10.4822 -7.1919 -4.1119 0.0015 0.0025 0.0029 4.5441 10.1113 25.1342</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-4.5809 9.0287 25.0819 28.7719 34.0250 35.3892 58.8106 71.2494 81.0909 94.6043 96.3535 127.7526 134.7586 148.6346 155.5433 164.3828 181.0948 192.6948 203.9445 232.3754 246.7490 264.9355 272.9278 292.0052 304.5476 316.1675 326.3831 364.5384 369.9703 403.8932 417.6840 434.4698 440.3108 461.8903 492.0841 509.5674 517.9607 535.6770 541.9105 565.8973 587.0366 614.9109 618.5137 640.4387 656.3286 657.7828 668.6215 730.8524 739.5160 749.6238 786.2833 802.3218 804.4848 842.8886 847.5668 868.8669 870.5410 894.7373 909.7300 922.3908 939.9493 948.2298 963.5647 978.4712 982.5534 992.0020 999.8211 1006.5288 1018.6115 1030.3206 1043.4883 1045.8159 1062.4304 1100.0696 1108.0238 1113.0268 1125.0729 1154.5255 1156.6432 1167.0760 1174.9227 1192.7783 1199.7328 1220.5532 1229.5957 1248.9677 1286.3474 1289.1502 1297.7707 1313.4291 1344.9239 1346.0661 1365.4088 1378.3161 1393.2691 1406.5099 1436.3982 1442.5852 1445.8287 1455.4681 1457.2931 1462.0380 1464.8612 1476.2249 1578.4675 1593.8064 1618.0015 1710.6489 2993.1593 3020.8075 3025.2777 3033.2050 3046.5193 3049.0820 3082.1399 3089.5512 3092.3769 3115.3057 3124.7827 3129.5302 3154.5299 3162.6670 3175.5738 3180.0607 3410.5828 3430.1047</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">5.9208 6.9385 5.7292 6.0452 5.1409 4.7452 5.8844 5.8983 4.0897 6.5504 7.2235 4.4246 5.0359 4.9166 4.2869 1.4140 8.9912 4.7250 5.4388 6.2150 3.7938 2.8502 4.5123 3.4686 5.8159 5.1455 5.8410 6.0568 5.0886 3.4000 6.3581 5.4537 6.5305 7.6158 4.2229 3.6029 3.7699 3.6793 3.4569 4.6779 5.9381 7.0359 4.0643 3.0985 4.8879 4.3140 4.6856 3.6444 4.3778 2.1018 2.0623 3.1450 7.2019 4.2564 1.2836 1.5273 1.6160 3.2352 3.0185 2.9730 2.2574 5.2559 2.2057 1.4559 2.1394 4.6037 1.3556 2.8820 2.8473 1.3216 4.1779 3.3479 3.3859 3.4571 1.4825 2.0347 2.0833 1.6315 1.3800 1.5776 1.4976 1.4703 2.1777 1.8803 1.3994 1.1607 1.2717 1.3312 1.3796 1.2506 1.1956 1.3041 1.2428 5.5549 10.5717 4.0486 1.1896 1.0706 1.0700 1.1069 2.1995 1.0891 1.0857 1.0889 6.4783 7.4677 8.8998 12.8890 1.0358 1.0602 1.0597 1.0581 1.0867 1.0611 1.0961 1.1049 1.1041 1.1095 1.1016 1.1092 1.0892 1.0889 1.0958 1.0978 1.0762 1.0746</array>
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                  <bond atomRefs2="a25 a43" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18N4O5S2/c1-10(20)15(6-8-24-13(15)21)19-17-11-2-4-12(5-3-11)26(22,23)18-14-16-7-9-25-14/h2-5,14,16,18H,6-9H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
